1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)

C89H93Cl3N20O8 — CID 164979582

About 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)

1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one) (PubChem CID 164979582) has the molecular formula C89H93Cl3N20O8 and a molecular weight of 1677.21 g/mol. Its IUPAC name is 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one).

Molecular Properties

• Compound Name: 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)
• PubChem CID: 164979582
• Molecular Formula: C89H93Cl3N20O8
• Molecular Weight: 1677.21 g/mol
• Exact Mass: 1674.66
• IUPAC Name: 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4nc(N)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/2C30H31ClN6O3.C29H31ClN8O2/c2*1-3-26(39)36-11-13-37(14-12-36)29-24-17-25(31)27(23-16-21(38)15-19-7-4-5-9-22(19)23)32-28(24)33-30(34-29)40-18-20-8-6-10-35(20)2;1-3-24(39)37-11-13-38(14-12-37)28-21-16-22(30)26(25-20-9-5-4-7-18(20)15-23(31)32-25)33-27(21)34-29(35-28)40-17-19-8-6-10-36(19)2/h2*3-5,7,9,15-17,20,38H,1,6,8,10-14,18H2,2H3;3-5,7,9,15-16,19H,1,6,8,10-14,17H2,2H3,(H2,31,32)/t2*20-;19-/m000/s1
• InChIKey: FHBNVYCABCIMJC-LPWVSKIUSA-N
• XLogP: 12.81
• TPSA: 303.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1677.21
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The IUPAC name of 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one) (CID 164979582) is 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one).

What is the SMILES notation for 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The canonical SMILES for 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one) is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3nc(-c4nc(N)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The InChIKey is FHBNVYCABCIMJC-LPWVSKIUSA-N. The full InChI is InChI=1S/2C30H31ClN6O3.C29H31ClN8O2/c2*1-3-26(39)36-11-13-37(14-12-36)29-24-17-25(31)27(23-16-21(38)15-19-7-4-5-9-22(19)23)32-28(24)33-30(34-29)40-18-20-8-6-10-35(20)2;1-3-24(39)37-11-13-38(14-12-37)28-21-16-22(30)26(25-20-9-5-4-7-18(20)15-23(31)32-25)33-27(21)34-29(35-28)40-17-19-8-6-10-36(19)2/h2*3-5,7,9,15-17,20,38H,1,6,8,10-14,18H2,2H3;3-5,7,9,15-16,19H,1,6,8,10-14,17H2,2H3,(H2,31,32)/t2*20-;19-/m000/s1.

What are the key properties of 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one) has a molecular weight of 1677.21 g/mol, XLogP of 12.81, 18 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one) is sourced from PubChem (CID 164979582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).