[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone

C28H28F2N6O3 — CID 163462509

About [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone

[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 163462509) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone
• PubChem CID: 163462509
• Molecular Formula: C28H28F2N6O3
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone
• SMILES: O=C(c1ccc(Nc2ncc3c(n2)C(c2cc(F)c(CN4CCOCC4)c(F)c2)C=C3)cn1)N1CCOCC1
• InChI: InChI=1S/C28H28F2N6O3/c29-23-13-19(14-24(30)22(23)17-35-5-9-38-10-6-35)21-3-1-18-15-32-28(34-26(18)21)33-20-2-4-25(31-16-20)27(37)36-7-11-39-12-8-36/h1-4,13-16,21H,5-12,17H2,(H,32,33,34)
• InChIKey: BPULDGHPJUAHAB-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 92.71 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	534.57
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone?

The IUPAC name of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone (CID 163462509) is [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone?

The canonical SMILES for [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone is O=C(c1ccc(Nc2ncc3c(n2)C(c2cc(F)c(CN4CCOCC4)c(F)c2)C=C3)cn1)N1CCOCC1.

What is the InChIKey of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone?

The InChIKey is BPULDGHPJUAHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c29-23-13-19(14-24(30)22(23)17-35-5-9-38-10-6-35)21-3-1-18-15-32-28(34-26(18)21)33-20-2-4-25(31-16-20)27(37)36-7-11-39-12-8-36/h1-4,13-16,21H,5-12,17H2,(H,32,33,34).

What are the key properties of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone?

[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 534.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 163462509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).