N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide

C25H27N9O3 — CID 90356839

About N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide

N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide (PubChem CID 90356839) has the molecular formula C25H27N9O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide
• PubChem CID: 90356839
• Molecular Formula: C25H27N9O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide
• SMILES: N#Cc1nc(-c2ccnc(Nc3ccc(NC(=O)CN4CCOCC4)nc3)n2)ccc1N1CC[C@H](O)C1
• InChI: InChI=1S/C25H27N9O3/c26-13-21-22(34-8-6-18(35)15-34)3-2-19(30-21)20-5-7-27-25(31-20)29-17-1-4-23(28-14-17)32-24(36)16-33-9-11-37-12-10-33/h1-5,7,14,18,35H,6,8-12,15-16H2,(H,27,29,31)(H,28,32,36)/t18-/m0/s1
• InChIKey: QOFDAFDVEGHZLC-SFHVURJKSA-N
• XLogP: 1.39
• TPSA: 152.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?

The IUPAC name of N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide (CID 90356839) is N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide is N#Cc1nc(-c2ccnc(Nc3ccc(NC(=O)CN4CCOCC4)nc3)n2)ccc1N1CC[C@H](O)C1.

What is the InChIKey of N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?

The InChIKey is QOFDAFDVEGHZLC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N9O3/c26-13-21-22(34-8-6-18(35)15-34)3-2-19(30-21)20-5-7-27-25(31-20)29-17-1-4-23(28-14-17)32-24(36)16-33-9-11-37-12-10-33/h1-5,7,14,18,35H,6,8-12,15-16H2,(H,27,29,31)(H,28,32,36)/t18-/m0/s1.

What are the key properties of N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?

N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide has a molecular weight of 501.55 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[6-cyano-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 90356839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).