5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C21H20ClN7 — CID 44621312

IUPAC5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4cccnc4)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C21H20ClN7/c1-12-8-18(13(2)7-16(12)15-5-4-6-23-10-15)25-21-24-11-17(22)20(27-21)26-19-9-14(3)28-29-19/h4-11H,1-3H3,(H3,24,25,26,27,28,29)
InChIKeyTXXRXVBKNMHGGE-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.33
Rot. Bonds5

About 5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 44621312) has the molecular formula C21H20ClN7 and a molecular weight of 405.89 g/mol. Its IUPAC name is 5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID44621312
Molecular FormulaC21H20ClN7
Molecular Weight405.89 g/mol
Exact Mass405.15
IUPAC Name5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4cccnc4)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C21H20ClN7/c1-12-8-18(13(2)7-16(12)15-5-4-6-23-10-15)25-21-24-11-17(22)20(27-21)26-19-9-14(3)28-29-19/h4-11H,1-3H3,(H3,24,25,26,27,28,29)
InChIKeyTXXRXVBKNMHGGE-UHFFFAOYSA-N
XLogP5.33
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 44621312) is 5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(-c4cccnc4)cc3C)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is TXXRXVBKNMHGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7/c1-12-8-18(13(2)7-16(12)15-5-4-6-23-10-15)25-21-24-11-17(22)20(27-21)26-19-9-14(3)28-29-19/h4-11H,1-3H3,(H3,24,25,26,27,28,29).
What are the key properties of 5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 405.89 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(2,5-dimethyl-4-pyridin-3-ylphenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44621312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).