4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile

C22H21N7O — CID 122349528

IUPAC4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)ncn2)c1
InChIInChI=1S/C22H21N7O/c1-16-6-7-24-19(12-16)27-20-13-21(26-15-25-20)28-8-10-29(11-9-28)22(30)18-4-2-17(14-23)3-5-18/h2-7,12-13,15H,8-11H2,1H3,(H,24,25,26,27)
InChIKeyMTUAASWKAPZGIE-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.76
Rot. Bonds4

About 4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile

4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 122349528) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID122349528
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)ncn2)c1
InChIInChI=1S/C22H21N7O/c1-16-6-7-24-19(12-16)27-20-13-21(26-15-25-20)28-8-10-29(11-9-28)22(30)18-4-2-17(14-23)3-5-18/h2-7,12-13,15H,8-11H2,1H3,(H,24,25,26,27)
InChIKeyMTUAASWKAPZGIE-UHFFFAOYSA-N
XLogP2.76
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

(3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349334
(4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350540
(4-chlorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350169
[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 122349598
3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122349108
(2-methoxyphenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349323
(3-methylphenyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348910
3-methyl-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 122349311
3,3,3-trifluoro-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122349602
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349495
(3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350288

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile (CID 122349528) is 4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile is Cc1ccnc(Nc2cc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)ncn2)c1.
What is the InChIKey of 4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is MTUAASWKAPZGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-16-6-7-24-19(12-16)27-20-13-21(26-15-25-20)28-8-10-29(11-9-28)22(30)18-4-2-17(14-23)3-5-18/h2-7,12-13,15H,8-11H2,1H3,(H,24,25,26,27).
What are the key properties of 4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 399.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 122349528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).