2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide

C27H30FN7O3 — CID 153400618

About 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide

2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide (PubChem CID 153400618) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide
• PubChem CID: 153400618
• Molecular Formula: C27H30FN7O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.24
• IUPAC Name: 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc(-c4c(F)cccc4C(N)=O)c3C#N)C2)C1
• InChI: InChI=1S/C27H30FN7O3/c1-3-21(36)35-15-27(16-35)9-11-34(14-27)25-19(12-29)23(22-18(24(30)37)7-4-8-20(22)28)31-26(32-25)38-13-17-6-5-10-33(17)2/h3-4,7-8,17H,1,5-6,9-11,13-16H2,2H3,(H2,30,37)/t17-/m0/s1
• InChIKey: QDSYOKBAYNARCT-KRWDZBQOSA-N
• XLogP: 1.95
• TPSA: 128.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	1.95
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 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide?

The IUPAC name of 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide (CID 153400618) is 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide.

What is the SMILES notation for 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide?

The canonical SMILES for 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide is C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc(-c4c(F)cccc4C(N)=O)c3C#N)C2)C1.

What is the InChIKey of 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide?

The InChIKey is QDSYOKBAYNARCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-3-21(36)35-15-27(16-35)9-11-34(14-27)25-19(12-29)23(22-18(24(30)37)7-4-8-20(22)28)31-26(32-25)38-13-17-6-5-10-33(17)2/h3-4,7-8,17H,1,5-6,9-11,13-16H2,2H3,(H2,30,37)/t17-/m0/s1.

What are the key properties of 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide?

2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide has a molecular weight of 519.58 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 153400618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).