1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C32H39N9O3 — CID 166028411

About 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166028411) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166028411
• Molecular Formula: C32H39N9O3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.32
• IUPAC Name: 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(OC4CC4)c(-c4c(C)ccc5[nH]ncc45)c(NC)nc23)CC1
• InChI: InChI=1S/C32H39N9O3/c1-5-24(42)40-13-15-41(16-14-40)31-28-27(36-32(37-31)43-18-20-7-6-12-39(20)4)29(44-21-9-10-21)26(30(33-3)35-28)25-19(2)8-11-23-22(25)17-34-38-23/h5,8,11,17,20-21H,1,6-7,9-10,12-16,18H2,2-4H3,(H,33,35)(H,34,38)/t20-/m0/s1
• InChIKey: GJMVPMOFNZCVLY-FQEVSTJZSA-N
• XLogP: 3.77
• TPSA: 124.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	3.77
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 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166028411) is 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(OC4CC4)c(-c4c(C)ccc5[nH]ncc45)c(NC)nc23)CC1.

What is the InChIKey of 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is GJMVPMOFNZCVLY-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-5-24(42)40-13-15-41(16-14-40)31-28-27(36-32(37-31)43-18-20-7-6-12-39(20)4)29(44-21-9-10-21)26(30(33-3)35-28)25-19(2)8-11-23-22(25)17-34-38-23/h5,8,11,17,20-21H,1,6-7,9-10,12-16,18H2,2-4H3,(H,33,35)(H,34,38)/t20-/m0/s1.

What are the key properties of 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 597.72 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-cyclopropyloxy-6-(methylamino)-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166028411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).