2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile

C23H20ClN7O — CID 135355159

IUPAC2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)Nc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C23H20ClN7O/c1-14(2)29-23-26-9-15(10-27-23)17-7-22(32)30(3)13-19(17)16-11-28-31(12-16)21-6-4-5-20(24)18(21)8-25/h4-7,9-14H,1-3H3,(H,26,27,29)
InChIKeyURQOSBPJKPVEIT-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.04
Rot. Bonds5

About 2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355159) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355159
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)Nc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C23H20ClN7O/c1-14(2)29-23-26-9-15(10-27-23)17-7-22(32)30(3)13-19(17)16-11-28-31(12-16)21-6-4-5-20(24)18(21)8-25/h4-7,9-14H,1-3H3,(H,26,27,29)
InChIKeyURQOSBPJKPVEIT-UHFFFAOYSA-N
XLogP4.04
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575940
US11161839, Example 10l
CID 135385889
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(5-cyano-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106835
1-[1-(4-Chloro-3-fluorophenyl)ethenyl]-4-[2-[(2-ethylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 84973118
US10617680, Example 334
CID 135355139
US10617680, Example 351
CID 135355298
US10617680, Example 336
CID 135355331
US10617680, Example 333
CID 135355397
US10617680, Example 343
CID 135355483
US10617680, Example 344
CID 135355504
US10617680, Example 346
CID 135355560
US11344549, Example 53
CID 165112265

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355159) is 2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile is CC(C)Nc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1.
What is the InChIKey of 2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is URQOSBPJKPVEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-14(2)29-23-26-9-15(10-27-23)17-7-22(32)30(3)13-19(17)16-11-28-31(12-16)21-6-4-5-20(24)18(21)8-25/h4-7,9-14H,1-3H3,(H,26,27,29).
What are the key properties of 2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 445.91 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[1-methyl-6-oxo-4-[2-(propan-2-ylamino)pyrimidin-5-yl]-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).