2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

C28H31ClN8O — CID 122426542

IUPAC2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCCCN1CCN(c2ccc(Nc3ncc(OC)c(Nc4cccnc4-c4ccccn4)n3)cc2Cl)CC1
InChIInChI=1S/C28H31ClN8O/c1-3-13-36-14-16-37(17-15-36)24-10-9-20(18-21(24)29)33-28-32-19-25(38-2)27(35-28)34-23-8-6-12-31-26(23)22-7-4-5-11-30-22/h4-12,18-19H,3,13-17H2,1-2H3,(H2,32,33,34,35)
InChIKeyGWQYMJYBOYIZSR-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.61
Rot. Bonds9

About 2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine

2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 122426542) has the molecular formula C28H31ClN8O and a molecular weight of 531.06 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
PubChem CID122426542
Molecular FormulaC28H31ClN8O
Molecular Weight531.06 g/mol
Exact Mass530.23
IUPAC Name2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCCCN1CCN(c2ccc(Nc3ncc(OC)c(Nc4cccnc4-c4ccccn4)n3)cc2Cl)CC1
InChIInChI=1S/C28H31ClN8O/c1-3-13-36-14-16-37(17-15-36)24-10-9-20(18-21(24)29)33-28-32-19-25(38-2)27(35-28)34-23-8-6-12-31-26(23)22-7-4-5-11-30-22/h4-12,18-19H,3,13-17H2,1-2H3,(H2,32,33,34,35)
InChIKeyGWQYMJYBOYIZSR-UHFFFAOYSA-N
XLogP5.61
TPSA91.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methyl-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
CID 122425999
2-N-[4-(4-iodopiperazin-1-yl)-3-methoxyphenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
CID 148958279
2-N-(3-chloro-4-piperazin-1-ylphenyl)-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
CID 141422152
1-[3-[[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]amino]phenyl]cyclopropane-1-carbonitrile
CID 86290263
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
N-(3-chloro-4-methoxyphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112957900
5-chloro-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine;3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 131730900
5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
CID 143861921
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 71713180
1-(2-chloro-3-pyridinyl)-4-propylpiperazine
CID 174659885
5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
CID 66830322

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine (CID 122426542) is 2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is CCCN1CCN(c2ccc(Nc3ncc(OC)c(Nc4cccnc4-c4ccccn4)n3)cc2Cl)CC1.
What is the InChIKey of 2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is GWQYMJYBOYIZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O/c1-3-13-36-14-16-37(17-15-36)24-10-9-20(18-21(24)29)33-28-32-19-25(38-2)27(35-28)34-23-8-6-12-31-26(23)22-7-4-5-11-30-22/h4-12,18-19H,3,13-17H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine?
2-N-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 531.06 g/mol, XLogP of 5.61, 9 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-(4-propylpiperazin-1-yl)phenyl]-5-methoxy-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122426542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).