N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C25H31ClFN5O3 — CID 157216999

About N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 157216999) has the molecular formula C25H31ClFN5O3 and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 157216999
• Molecular Formula: C25H31ClFN5O3
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: CN1C[C@H](Oc2ccc(F)c(Cl)c2)[C@H](NC(=O)N2CCc3cnc(CC4CCOCC4)nc3C2)C1
• InChI: InChI=1S/C25H31ClFN5O3/c1-31-13-22(23(15-31)35-18-2-3-20(27)19(26)11-18)30-25(33)32-7-4-17-12-28-24(29-21(17)14-32)10-16-5-8-34-9-6-16/h2-3,11-12,16,22-23H,4-10,13-15H2,1H3,(H,30,33)/t22-,23+/m1/s1
• InChIKey: ASNOUQKBPGRFFX-PKTZIBPZSA-N
• XLogP: 3.07
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 157216999) is N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CN1C[C@H](Oc2ccc(F)c(Cl)c2)[C@H](NC(=O)N2CCc3cnc(CC4CCOCC4)nc3C2)C1.

What is the InChIKey of N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The InChIKey is ASNOUQKBPGRFFX-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H31ClFN5O3/c1-31-13-22(23(15-31)35-18-2-3-20(27)19(26)11-18)30-25(33)32-7-4-17-12-28-24(29-21(17)14-32)10-16-5-8-34-9-6-16/h2-3,11-12,16,22-23H,4-10,13-15H2,1H3,(H,30,33)/t22-,23+/m1/s1.

What are the key properties of N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-4-(3-chloro-4-fluorophenoxy)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 157216999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).