4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile

C21H21N7O — CID 156891550

IUPAC4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile
SMILESCn1nc(N2CCCC2)cc1C(=O)c1cc(C#N)ccc1-c1ncc(CN)cn1
InChIInChI=1S/C21H21N7O/c1-27-18(9-19(26-27)28-6-2-3-7-28)20(29)17-8-14(10-22)4-5-16(17)21-24-12-15(11-23)13-25-21/h4-5,8-9,12-13H,2-3,6-7,11,23H2,1H3
InChIKeyHEKZJCJCOQJRNU-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.04
Rot. Bonds5

About 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile

4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile (PubChem CID 156891550) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile
PubChem CID156891550
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile
SMILESCn1nc(N2CCCC2)cc1C(=O)c1cc(C#N)ccc1-c1ncc(CN)cn1
InChIInChI=1S/C21H21N7O/c1-27-18(9-19(26-27)28-6-2-3-7-28)20(29)17-8-14(10-22)4-5-16(17)21-24-12-15(11-23)13-25-21/h4-5,8-9,12-13H,2-3,6-7,11,23H2,1H3
InChIKeyHEKZJCJCOQJRNU-UHFFFAOYSA-N
XLogP2.04
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile?
The IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile (CID 156891550) is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile.
What is the SMILES notation for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile?
The canonical SMILES for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile is Cn1nc(N2CCCC2)cc1C(=O)c1cc(C#N)ccc1-c1ncc(CN)cn1.
What is the InChIKey of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile?
The InChIKey is HEKZJCJCOQJRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-27-18(9-19(26-27)28-6-2-3-7-28)20(29)17-8-14(10-22)4-5-16(17)21-24-12-15(11-23)13-25-21/h4-5,8-9,12-13H,2-3,6-7,11,23H2,1H3.
What are the key properties of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile?
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile has a molecular weight of 387.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile is sourced from PubChem (CID 156891550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).