7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C20H23Cl2N7 — CID 134148833

IUPAC7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCN(C)Cc1cc(Nc2ccc(N(CCCl)CCCl)cc2)n2ncc(C#N)c2n1
InChIInChI=1S/C20H23Cl2N7/c1-27(2)14-17-11-19(29-20(26-17)15(12-23)13-24-29)25-16-3-5-18(6-4-16)28(9-7-21)10-8-22/h3-6,11,13,25H,7-10,14H2,1-2H3
InChIKeyNNHWUFDZNZQCJS-UHFFFAOYSA-N
MW432.36 g/mol
LogP3.69
Rot. Bonds9

About 7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 134148833) has the molecular formula C20H23Cl2N7 and a molecular weight of 432.36 g/mol. Its IUPAC name is 7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID134148833
Molecular FormulaC20H23Cl2N7
Molecular Weight432.36 g/mol
Exact Mass431.14
IUPAC Name7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCN(C)Cc1cc(Nc2ccc(N(CCCl)CCCl)cc2)n2ncc(C#N)c2n1
InChIInChI=1S/C20H23Cl2N7/c1-27(2)14-17-11-19(29-20(26-17)15(12-23)13-24-29)25-16-3-5-18(6-4-16)28(9-7-21)10-8-22/h3-6,11,13,25H,7-10,14H2,1-2H3
InChIKeyNNHWUFDZNZQCJS-UHFFFAOYSA-N
XLogP3.69
TPSA72.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N-[2-[(2-aminoethyl)methylamino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-
CID 56946894
Acetamide, N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[[2-(dimethylamino)ethyl]methylamino]phenyl]-
CID 76321032
2-(Cyclohexylmethylamino)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 24779675
2-(4-Ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 24779677
7-Amino-2-phenylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 2819025
7-Amino-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 70686472
7-Amino-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 70694812
N-(4-fluorophenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456789
N-[1-Methyl-6-(4-methylpiperazino)-1H-pyrazolo[3,4-D]pyrimidin-4-YL]-N-phenylamine
CID 45481575
N-tert-butyl-6-ethyl-1-phenyl-4-pyrazolo[3,4-d]pyrimidinamine
CID 223751
Dimethyl{3-[(1-phenylpyrazolo[4,5-e]pyrimidin-4-yl)amino]propyl}amine
CID 1595217
N'-(5-tert-butyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethylpropane-1,3-diamine
CID 1963859

Frequently Asked Questions

What is the IUPAC name of 7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 134148833) is 7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CN(C)Cc1cc(Nc2ccc(N(CCCl)CCCl)cc2)n2ncc(C#N)c2n1.
What is the InChIKey of 7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is NNHWUFDZNZQCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N7/c1-27(2)14-17-11-19(29-20(26-17)15(12-23)13-24-29)25-16-3-5-18(6-4-16)28(9-7-21)10-8-22/h3-6,11,13,25H,7-10,14H2,1-2H3.
What are the key properties of 7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 432.36 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[bis(2-chloroethyl)amino]anilino]-5-[(dimethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 134148833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).