N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C20H18Cl2FN7O2 — CID 118369576

About N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369576) has the molecular formula C20H18Cl2FN7O2 and a molecular weight of 478.32 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 118369576
• Molecular Formula: C20H18Cl2FN7O2
• Molecular Weight: 478.32 g/mol
• Exact Mass: 477.09
• IUPAC Name: N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(Nc3cnc(Cl)cn3)nc2C1
• InChI: InChI=1S/C20H18Cl2FN7O2/c21-13-2-1-11(5-14(13)23)16(10-31)28-20(32)30-4-3-12-6-26-19(27-15(12)9-30)29-18-8-24-17(22)7-25-18/h1-2,5-8,16,31H,3-4,9-10H2,(H,28,32)(H,25,26,27,29)/t16-/m1/s1
• InChIKey: BFFPUFGBAIGQSF-MRXNPFEDSA-N
• XLogP: 3.26
• TPSA: 116.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.32
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369576) is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(Nc3cnc(Cl)cn3)nc2C1.

What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The InChIKey is BFFPUFGBAIGQSF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18Cl2FN7O2/c21-13-2-1-11(5-14(13)23)16(10-31)28-20(32)30-4-3-12-6-26-19(27-15(12)9-30)29-18-8-24-17(22)7-25-18/h1-2,5-8,16,31H,3-4,9-10H2,(H,28,32)(H,25,26,27,29)/t16-/m1/s1.

What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 478.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(5-chloropyrazin-2-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).