N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide

C28H32Cl2N6O5 — CID 135180214

About N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 135180214) has the molecular formula C28H32Cl2N6O5 and a molecular weight of 603.51 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 135180214
• Molecular Formula: C28H32Cl2N6O5
• Molecular Weight: 603.51 g/mol
• Exact Mass: 602.18
• IUPAC Name: N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(N3CCC(OC)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C28H32Cl2N6O5/c1-5-23(37)33-17-7-9-41-14-19(17)32-22-10-16-18(12-31-22)34-27(35-28(16)36-8-6-15(13-36)38-2)24-25(29)20(39-3)11-21(40-4)26(24)30/h5,10-12,15,17,19H,1,6-9,13-14H2,2-4H3,(H,31,32)(H,33,37)/t15?,17-,19+/m0/s1
• InChIKey: CPRWKJFDKHVFHZ-IYSUZNMVSA-N
• XLogP: 4.11
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide (CID 135180214) is N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(N3CCC(OC)C3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

What is the InChIKey of N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is CPRWKJFDKHVFHZ-IYSUZNMVSA-N. The full InChI is InChI=1S/C28H32Cl2N6O5/c1-5-23(37)33-17-7-9-41-14-19(17)32-22-10-16-18(12-31-22)34-27(35-28(16)36-8-6-15(13-36)38-2)24-25(29)20(39-3)11-21(40-4)26(24)30/h5,10-12,15,17,19H,1,6-9,13-14H2,2-4H3,(H,31,32)(H,33,37)/t15?,17-,19+/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide?

N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 603.51 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3-methoxypyrrolidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 135180214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).