2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine

C27H29ClFN9 — CID 141494023

About 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine

2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine (PubChem CID 141494023) has the molecular formula C27H29ClFN9 and a molecular weight of 534.04 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
• PubChem CID: 141494023
• Molecular Formula: C27H29ClFN9
• Molecular Weight: 534.04 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
• SMILES: CN1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(Nc5ccc(F)c(Cl)c5)nc4cn3)nc2)CC1
• InChI: InChI=1S/C27H29ClFN9/c1-36-10-12-37(13-11-36)19-5-7-24(30-16-19)34-25-15-20-23(17-31-25)33-27(35-26(20)38-8-2-3-9-38)32-18-4-6-22(29)21(28)14-18/h4-7,14-17H,2-3,8-13H2,1H3,(H,30,31,34)(H,32,33,35)
• InChIKey: FVRUYBIXZIIYAR-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 85.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.04
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine?

The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine (CID 141494023) is 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine.

What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine?

The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine is CN1CCN(c2ccc(Nc3cc4c(N5CCCC5)nc(Nc5ccc(F)c(Cl)c5)nc4cn3)nc2)CC1.

What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine?

The InChIKey is FVRUYBIXZIIYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN9/c1-36-10-12-37(13-11-36)19-5-7-24(30-16-19)34-25-15-20-23(17-31-25)33-27(35-26(20)38-8-2-3-9-38)32-18-4-6-22(29)21(28)14-18/h4-7,14-17H,2-3,8-13H2,1H3,(H,30,31,34)(H,32,33,35).

What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine?

2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine has a molecular weight of 534.04 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-chloro-4-fluorophenyl)-6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine is sourced from PubChem (CID 141494023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).