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

C20H25ClFN5O3 — CID 123968470

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

N-[1-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 123968470) has the molecular formula C20H25ClFN5O3 and a molecular weight of 437.90 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 123968470
• Molecular Formula: C20H25ClFN5O3
• Molecular Weight: 437.90 g/mol
• Exact Mass: 437.16
• IUPAC Name: N-[1-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: CC(C)Nc1ncc2c(n1)CN(C(=O)NC(c1ccc(Cl)c(F)c1)C(O)CO)CC2
• InChI: InChI=1S/C20H25ClFN5O3/c1-11(2)24-19-23-8-13-5-6-27(9-16(13)25-19)20(30)26-18(17(29)10-28)12-3-4-14(21)15(22)7-12/h3-4,7-8,11,17-18,28-29H,5-6,9-10H2,1-2H3,(H,26,30)(H,23,24,25)
• InChIKey: YTHPQLCJMAFSAI-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 110.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.90
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 123968470) is N-[1-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

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

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

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

The InChIKey is YTHPQLCJMAFSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O3/c1-11(2)24-19-23-8-13-5-6-27(9-16(13)25-19)20(30)26-18(17(29)10-28)12-3-4-14(21)15(22)7-12/h3-4,7-8,11,17-18,28-29H,5-6,9-10H2,1-2H3,(H,26,30)(H,23,24,25).

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

N-[1-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 437.90 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123968470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).