N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H28ClFN6O2 — CID 123678287

About N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 123678287) has the molecular formula C22H28ClFN6O2 and a molecular weight of 462.96 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 123678287
• Molecular Formula: C22H28ClFN6O2
• Molecular Weight: 462.96 g/mol
• Exact Mass: 462.19
• IUPAC Name: N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: CC(CO)Nc1ncc2c(n1)CN(C(=O)NC(c1ccc(Cl)c(F)c1)C1CCCN1)CC2
• InChI: InChI=1S/C22H28ClFN6O2/c1-13(12-31)27-21-26-10-15-6-8-30(11-19(15)28-21)22(32)29-20(18-3-2-7-25-18)14-4-5-16(23)17(24)9-14/h4-5,9-10,13,18,20,25,31H,2-3,6-8,11-12H2,1H3,(H,29,32)(H,26,27,28)
• InChIKey: MLFBQFSDEFZKEL-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 102.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.96
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 123678287) is N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(CO)Nc1ncc2c(n1)CN(C(=O)NC(c1ccc(Cl)c(F)c1)C1CCCN1)CC2.

What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The InChIKey is MLFBQFSDEFZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN6O2/c1-13(12-31)27-21-26-10-15-6-8-30(11-19(15)28-21)22(32)29-20(18-3-2-7-25-18)14-4-5-16(23)17(24)9-14/h4-5,9-10,13,18,20,25,31H,2-3,6-8,11-12H2,1H3,(H,29,32)(H,26,27,28).

What are the key properties of N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 462.96 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chloro-3-fluorophenyl)-pyrrolidin-2-ylmethyl]-2-(1-hydroxypropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123678287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).