N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide

C28H27F2N5O2 — CID 155371832

About N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide

N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide (PubChem CID 155371832) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide
• PubChem CID: 155371832
• Molecular Formula: C28H27F2N5O2
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CCC(C[C@@H]2CN=C(c3ccc(Oc4cccc(F)c4)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H27F2N5O2/c1-2-24(36)35-19-7-6-16(11-19)10-17-14-32-27(25-26(17)33-15-34-28(25)31)22-9-8-21(13-23(22)30)37-20-5-3-4-18(29)12-20/h2-5,8-9,12-13,15-17,19H,1,6-7,10-11,14H2,(H,35,36)(H2,31,33,34)/t16?,17-,19-/m1/s1
• InChIKey: DBVSVZOPDXGGRN-DOGRWBMSSA-N
• XLogP: 4.92
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide?

The IUPAC name of N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide (CID 155371832) is N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide.

What is the SMILES notation for N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide?

The canonical SMILES for N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide is C=CC(=O)N[C@@H]1CCC(C[C@@H]2CN=C(c3ccc(Oc4cccc(F)c4)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide?

The InChIKey is DBVSVZOPDXGGRN-DOGRWBMSSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-2-24(36)35-19-7-6-16(11-19)10-17-14-32-27(25-26(17)33-15-34-28(25)31)22-9-8-21(13-23(22)30)37-20-5-3-4-18(29)12-20/h2-5,8-9,12-13,15-17,19H,1,6-7,10-11,14H2,(H,35,36)(H2,31,33,34)/t16?,17-,19-/m1/s1.

What are the key properties of N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide?

N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide has a molecular weight of 503.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3-[[(8R)-4-amino-5-[2-fluoro-4-(3-fluorophenoxy)phenyl]-7,8-dihydropyrido[4,3-d]pyrimidin-8-yl]methyl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 155371832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).