7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C32H31ClN10O2 — CID 156552219

About 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156552219) has the molecular formula C32H31ClN10O2 and a molecular weight of 623.12 g/mol. Its IUPAC name is 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 156552219
• Molecular Formula: C32H31ClN10O2
• Molecular Weight: 623.12 g/mol
• Exact Mass: 622.23
• IUPAC Name: 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4cccc5[nH]nc(N)c45)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H31ClN10O2/c1-3-23(44)41-11-12-42(16(2)14-41)30-20-13-21(33)27(19-5-4-6-22-24(19)29(34)40-39-22)37-31(20)43(32(45)38-30)28-25(17-7-8-17)35-15-36-26(28)18-9-10-18/h3-6,13,15-18H,1,7-12,14H2,2H3,(H3,34,39,40)/t16-/m0/s1
• InChIKey: LIIOHEBUZFHARA-INIZCTEOSA-N
• XLogP: 4.33
• TPSA: 151.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.12
LogP ≤ 5	4.33
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 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 156552219) is 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4cccc5[nH]nc(N)c45)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is LIIOHEBUZFHARA-INIZCTEOSA-N. The full InChI is InChI=1S/C32H31ClN10O2/c1-3-23(44)41-11-12-42(16(2)14-41)30-20-13-21(33)27(19-5-4-6-22-24(19)29(34)40-39-22)37-31(20)43(32(45)38-30)28-25(17-7-8-17)35-15-36-26(28)18-9-10-18/h3-6,13,15-18H,1,7-12,14H2,2H3,(H3,34,39,40)/t16-/m0/s1.

What are the key properties of 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 623.12 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-1H-indazol-4-yl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156552219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).