2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

C24H23ClN8 — CID 141422152

IUPAC2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESClc1cc(Nc2nccc(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCNCC1
InChIInChI=1S/C24H23ClN8/c25-18-16-17(6-7-21(18)33-14-12-26-13-15-33)30-24-29-11-8-22(32-24)31-20-5-3-10-28-23(20)19-4-1-2-9-27-19/h1-11,16,26H,12-15H2,(H2,29,30,31,32)
InChIKeyVWZILFZABRYEOT-UHFFFAOYSA-N
MW458.96 g/mol
LogP4.48
Rot. Bonds6

About 2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 141422152) has the molecular formula C24H23ClN8 and a molecular weight of 458.96 g/mol. Its IUPAC name is 2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
PubChem CID141422152
Molecular FormulaC24H23ClN8
Molecular Weight458.96 g/mol
Exact Mass458.17
IUPAC Name2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESClc1cc(Nc2nccc(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCNCC1
InChIInChI=1S/C24H23ClN8/c25-18-16-17(6-7-21(18)33-14-12-26-13-15-33)30-24-29-11-8-22(32-24)31-20-5-3-10-28-23(20)19-4-1-2-9-27-19/h1-11,16,26H,12-15H2,(H2,29,30,31,32)
InChIKeyVWZILFZABRYEOT-UHFFFAOYSA-N
XLogP4.48
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (CID 141422152) is 2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is Clc1cc(Nc2nccc(Nc3cccnc3-c3ccccn3)n2)ccc1N1CCNCC1.
What is the InChIKey of 2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is VWZILFZABRYEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8/c25-18-16-17(6-7-21(18)33-14-12-26-13-15-33)30-24-29-11-8-22(32-24)31-20-5-3-10-28-23(20)19-4-1-2-9-27-19/h1-11,16,26H,12-15H2,(H2,29,30,31,32).
What are the key properties of 2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 458.96 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141422152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).