1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol

C105H131N19O11 — CID 158000297

About 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol

1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 158000297) has the molecular formula C105H131N19O11 and a molecular weight of 1835.32 g/mol. Its IUPAC name is 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol
• PubChem CID: 158000297
• Molecular Formula: C105H131N19O11
• Molecular Weight: 1835.32 g/mol
• Exact Mass: 1834.03
• IUPAC Name: 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol
• SMILES: C#Cc1cccc(-c2cc(NC3CCOCC3)nc(-c3cccc(OCC(O)CNC)c3)n2)c1.CCCCNc1cc(-c2cccc3ncccc23)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(-c3ccnc(C)c3)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N3CCCCC3)c(C)c(N(C)[C@H]3CCOC3)n2)c1
• InChI: InChI=1S/C27H31N5O2.C27H30N4O3.C26H33N5O3.C25H37N5O3/c1-3-4-13-30-26-16-25(23-10-6-12-24-22(23)11-7-14-29-24)31-27(32-26)19-8-5-9-21(15-19)34-18-20(33)17-28-2;1-3-19-6-4-7-20(14-19)25-16-26(29-22-10-12-33-13-11-22)31-27(30-25)21-8-5-9-24(15-21)34-18-23(32)17-28-2;1-18-13-19(7-10-28-18)24-15-25(31(3)21-8-11-33-12-9-21)30-26(29-24)20-5-4-6-23(14-20)34-17-22(32)16-27-2;1-18-24(29(3)20-10-13-32-16-20)27-23(28-25(18)30-11-5-4-6-12-30)19-8-7-9-22(14-19)33-17-21(31)15-26-2/h5-12,14-16,20,28,33H,3-4,13,17-18H2,1-2H3,(H,30,31,32);1,4-9,14-16,22-23,28,32H,10-13,17-18H2,2H3,(H,29,30,31);4-7,10,13-15,21-22,27,32H,8-9,11-12,16-17H2,1-3H3;7-9,14,20-21,26,31H,4-6,10-13,15-17H2,1-3H3/t;;;20-,21?/m...0/s1
• InChIKey: FDQPWBPUTCAYTQ-FSLWOVKOSA-N
• XLogP: 13.59
• TPSA: 356.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1835.32
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol (CID 158000297) is 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol is C#Cc1cccc(-c2cc(NC3CCOCC3)nc(-c3cccc(OCC(O)CNC)c3)n2)c1.CCCCNc1cc(-c2cccc3ncccc23)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(-c3ccnc(C)c3)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N3CCCCC3)c(C)c(N(C)[C@H]3CCOC3)n2)c1.

What is the InChIKey of 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol?

The InChIKey is FDQPWBPUTCAYTQ-FSLWOVKOSA-N. The full InChI is InChI=1S/C27H31N5O2.C27H30N4O3.C26H33N5O3.C25H37N5O3/c1-3-4-13-30-26-16-25(23-10-6-12-24-22(23)11-7-14-29-24)31-27(32-26)19-8-5-9-21(15-19)34-18-20(33)17-28-2;1-3-19-6-4-7-20(14-19)25-16-26(29-22-10-12-33-13-11-22)31-27(30-25)21-8-5-9-24(15-21)34-18-23(32)17-28-2;1-18-13-19(7-10-28-18)24-15-25(31(3)21-8-11-33-12-9-21)30-26(29-24)20-5-4-6-23(14-20)34-17-22(32)16-27-2;1-18-24(29(3)20-10-13-32-16-20)27-23(28-25(18)30-11-5-4-6-12-30)19-8-7-9-22(14-19)33-17-21(31)15-26-2/h5-12,14-16,20,28,33H,3-4,13,17-18H2,1-2H3,(H,30,31,32);1,4-9,14-16,22-23,28,32H,10-13,17-18H2,2H3,(H,29,30,31);4-7,10,13-15,21-22,27,32H,8-9,11-12,16-17H2,1-3H3;7-9,14,20-21,26,31H,4-6,10-13,15-17H2,1-3H3/t;;;20-,21?/m...0/s1.

What are the key properties of 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol?

1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 1835.32 g/mol, XLogP of 13.59, 38 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 158000297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).