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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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).