N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

C110H113Cl2F6N23O19 — CID 162028559

About N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 162028559) has the molecular formula C110H113Cl2F6N23O19 and a molecular weight of 2246.15 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• PubChem CID: 162028559
• Molecular Formula: C110H113Cl2F6N23O19
• Molecular Weight: 2246.15 g/mol
• Exact Mass: 2243.79
• IUPAC Name: N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(-c3cnn(C)c3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(-c3cnn(CCO)c3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(-c3cnn(CCOC)c3)c2n1.C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NCCOC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C29H30F2N6O5.C28H28F2N6O5.C27H26F2N6O4.C26H29Cl2N5O5/c1-5-19(38)8-17-14-42-15-21(17)35-29-32-11-16-9-20(24-25(30)22(40-3)10-23(41-4)26(24)31)34-28(27(16)36-29)18-12-33-37(13-18)6-7-39-2;1-4-18(38)7-16-13-41-14-20(16)34-28-31-10-15-8-19(23-24(29)21(39-2)9-22(40-3)25(23)30)33-27(26(15)35-28)17-11-32-36(12-17)5-6-37;1-5-17(36)6-15-12-39-13-19(15)33-27-30-9-14-7-18(22-23(28)20(37-3)8-21(38-4)24(22)29)32-26(25(14)34-27)16-10-31-35(2)11-16;1-5-22(34)32-18-13-38-12-17(18)31-21-9-15-14(11-30-21)8-16(33-26(15)29-6-7-35-2)23-24(27)19(36-3)10-20(37-4)25(23)28/h5,9-13,17,21H,1,6-8,14-15H2,2-4H3,(H,32,35,36);4,8-12,16,20,37H,1,5-7,13-14H2,2-3H3,(H,31,34,35);5,7-11,15,19H,1,6,12-13H2,2-4H3,(H,30,33,34);5,8-11,17-18H,1,6-7,12-13H2,2-4H3,(H,29,33)(H,30,31)(H,32,34)/t17-,21+;16-,20+;15-,19+;17-,18+/m0001/s1
• InChIKey: YVSFOWJRBYKWRZ-HVTDLGHYSA-N
• XLogP: 15.60
• TPSA: 485.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 43
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2246.15
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 162028559) is N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The canonical SMILES for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(-c3cnn(C)c3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(-c3cnn(CCO)c3)c2n1.C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)nc(-c3cnn(CCOC)c3)c2n1.C=CC(=O)N[C@H]1COC[C@H]1Nc1cc2c(NCCOC)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is YVSFOWJRBYKWRZ-HVTDLGHYSA-N. The full InChI is InChI=1S/C29H30F2N6O5.C28H28F2N6O5.C27H26F2N6O4.C26H29Cl2N5O5/c1-5-19(38)8-17-14-42-15-21(17)35-29-32-11-16-9-20(24-25(30)22(40-3)10-23(41-4)26(24)31)34-28(27(16)36-29)18-12-33-37(13-18)6-7-39-2;1-4-18(38)7-16-13-41-14-20(16)34-28-31-10-15-8-19(23-24(29)21(39-2)9-22(40-3)25(23)30)33-27(26(15)35-28)17-11-32-36(12-17)5-6-37;1-5-17(36)6-15-12-39-13-19(15)33-27-30-9-14-7-18(22-23(28)20(37-3)8-21(38-4)24(22)29)32-26(25(14)34-27)16-10-31-35(2)11-16;1-5-22(34)32-18-13-38-12-17(18)31-21-9-15-14(11-30-21)8-16(33-26(15)29-6-7-35-2)23-24(27)19(36-3)10-20(37-4)25(23)28/h5,9-13,17,21H,1,6-8,14-15H2,2-4H3,(H,32,35,36);4,8-12,16,20,37H,1,5-7,13-14H2,2-3H3,(H,31,34,35);5,7-11,15,19H,1,6,12-13H2,2-4H3,(H,30,33,34);5,8-11,17-18H,1,6-7,12-13H2,2-4H3,(H,29,33)(H,30,31)(H,32,34)/t17-,21+;16-,20+;15-,19+;17-,18+/m0001/s1.

What are the key properties of N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 2246.15 g/mol, XLogP of 15.60, 43 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2-methoxyethylamino)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]prop-2-enamide;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-[1-(2-methoxyethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one;1-[(3R,4S)-4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 162028559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).