1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

C29H34N6O3 — CID 167317694

About 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167317694) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167317694
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2nc(OC[C@@H]3CCCN3C)nc3c2CC=C(c2c(C)ccc4[nH]ncc24)O3)CC1
• InChI: InChI=1S/C29H34N6O3/c1-4-25(36)35-14-11-19(12-15-35)27-21-8-10-24(26-18(2)7-9-23-22(26)16-30-33-23)38-28(21)32-29(31-27)37-17-20-6-5-13-34(20)3/h4,7,9-10,16,19-20H,1,5-6,8,11-15,17H2,2-3H3,(H,30,33)/t20-/m0/s1
• InChIKey: UVNQDOUPLOPGBH-FQEVSTJZSA-N
• XLogP: 4.00
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (CID 167317694) is 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2nc(OC[C@@H]3CCCN3C)nc3c2CC=C(c2c(C)ccc4[nH]ncc24)O3)CC1.

What is the InChIKey of 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is UVNQDOUPLOPGBH-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-4-25(36)35-14-11-19(12-15-35)27-21-8-10-24(26-18(2)7-9-23-22(26)16-30-33-23)38-28(21)32-29(31-27)37-17-20-6-5-13-34(20)3/h4,7,9-10,16,19-20H,1,5-6,8,11-15,17H2,2-3H3,(H,30,33)/t20-/m0/s1.

What are the key properties of 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 514.63 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167317694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).