1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H36N8O2 — CID 164811455

About 1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 164811455) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 164811455
• Molecular Formula: C29H36N8O2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.30
• IUPAC Name: 1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C2(CC2)CN(c2cccc4[nH]ncc24)C3)CC1
• InChI: InChI=1S/C29H36N8O2/c1-3-25(38)35-12-14-36(15-13-35)27-26-23(31-28(32-27)39-18-20-6-5-11-34(20)2)17-37(19-29(26)9-10-29)24-8-4-7-22-21(24)16-30-33-22/h3-4,7-8,16,20H,1,5-6,9-15,17-19H2,2H3,(H,30,33)/t20-/m0/s1
• InChIKey: CTODVGOVCXYNMV-FQEVSTJZSA-N
• XLogP: 2.71
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 164811455) is 1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C2(CC2)CN(c2cccc4[nH]ncc24)C3)CC1.

What is the InChIKey of 1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CTODVGOVCXYNMV-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-3-25(38)35-12-14-36(15-13-35)27-26-23(31-28(32-27)39-18-20-6-5-11-34(20)2)17-37(19-29(26)9-10-29)24-8-4-7-22-21(24)16-30-33-22/h3-4,7-8,16,20H,1,5-6,9-15,17-19H2,2H3,(H,30,33)/t20-/m0/s1.

What are the key properties of 1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 528.66 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164811455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).