1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C93H114N20O9 — CID 157457570

About 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 157457570) has the molecular formula C93H114N20O9 and a molecular weight of 1656.07 g/mol. Its IUPAC name is 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157457570
• Molecular Formula: C93H114N20O9
• Molecular Weight: 1656.07 g/mol
• Exact Mass: 1654.91
• IUPAC Name: 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2cc(O)cc4cccnc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
• InChI: InChI=1S/C32H39N7O2.C31H38N6O3.C30H37N7O4/c1-2-30(41)37-15-17-38(18-16-37)31-27-11-14-39(29-20-25(40)19-22-5-3-4-6-26(22)29)21-28(27)34-32(35-31)33-23-9-12-36(13-10-23)24-7-8-24;1-4-29(39)36-14-15-37(21(2)18-36)30-26-11-13-35(28-17-24(38)16-22-8-5-6-10-25(22)28)19-27(26)32-31(33-30)40-20-23-9-7-12-34(23)3;1-2-27(39)35-10-12-36(13-11-35)29-24-6-9-37(26-20-23(38)19-22-5-3-7-31-28(22)26)21-25(24)32-30(33-29)41-16-4-8-34-14-17-40-18-15-34/h2-6,19-20,23-24,40H,1,7-18,21H2,(H,33,34,35);4-6,8,10,16-17,21,23,38H,1,7,9,11-15,18-20H2,2-3H3;2-3,5,7,19-20,38H,1,4,6,8-18,21H2/t;21-,23+;/m.0./s1
• InChIKey: BTNSHRTVXFXHQQ-KTPBCESPSA-N
• XLogP: 9.59
• TPSA: 280.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.07
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 157457570) is 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCOCC3)nc3c2CCN(c2cc(O)cc4cccnc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)[C@@H](C)C1.

What is the InChIKey of 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BTNSHRTVXFXHQQ-KTPBCESPSA-N. The full InChI is InChI=1S/C32H39N7O2.C31H38N6O3.C30H37N7O4/c1-2-30(41)37-15-17-38(18-16-37)31-27-11-14-39(29-20-25(40)19-22-5-3-4-6-26(22)29)21-28(27)34-32(35-31)33-23-9-12-36(13-10-23)24-7-8-24;1-4-29(39)36-14-15-37(21(2)18-36)30-26-11-13-35(28-17-24(38)16-22-8-5-6-10-25(22)28)19-27(26)32-31(33-30)40-20-23-9-7-12-34(23)3;1-2-27(39)35-10-12-36(13-11-35)29-24-6-9-37(26-20-23(38)19-22-5-3-7-31-28(22)26)21-25(24)32-30(33-29)41-16-4-8-34-14-17-40-18-15-34/h2-6,19-20,23-24,40H,1,7-18,21H2,(H,33,34,35);4-6,8,10,16-17,21,23,38H,1,7,9,11-15,18-20H2,2-3H3;2-3,5,7,19-20,38H,1,4,6,8-18,21H2/t;21-,23+;/m.0./s1.

What are the key properties of 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1656.07 g/mol, XLogP of 9.59, 20 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(6-hydroxyquinolin-8-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157457570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).