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

C24H20ClN7O — CID 135355196

IUPAC2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2cnc(NCC3CC3)nc2)cc1=O
InChIInChI=1S/C24H20ClN7O/c1-31-14-20(17-12-30-32(13-17)22-4-2-3-21(25)19(22)8-26)18(7-23(31)33)16-10-28-24(29-11-16)27-9-15-5-6-15/h2-4,7,10-15H,5-6,9H2,1H3,(H,27,28,29)
InChIKeyAWBKDYANYPZJJK-UHFFFAOYSA-N
MW457.93 g/mol
LogP4.04
Rot. Bonds6

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

2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355196) has the molecular formula C24H20ClN7O and a molecular weight of 457.93 g/mol. Its IUPAC name is 2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355196
Molecular FormulaC24H20ClN7O
Molecular Weight457.93 g/mol
Exact Mass457.14
IUPAC Name2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2cnc(NCC3CC3)nc2)cc1=O
InChIInChI=1S/C24H20ClN7O/c1-31-14-20(17-12-30-32(13-17)22-4-2-3-21(25)19(22)8-26)18(7-23(31)33)16-10-28-24(29-11-16)27-9-15-5-6-15/h2-4,7,10-15H,5-6,9H2,1H3,(H,27,28,29)
InChIKeyAWBKDYANYPZJJK-UHFFFAOYSA-N
XLogP4.04
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
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

US11161839, Example 10l
CID 135385889
US10617680, Example 334
CID 135355139
US10617680, Example 351
CID 135355298
US10617680, Example 336
CID 135355331
US10617680, Example 333
CID 135355397
US10617680, Example 344
CID 135355504
US10617680, Example 346
CID 135355560
(S)-2-(1-((6-amino-5-(1-methyl-1H-pyrazol-3-yl)pyrimidin-4-yl)amino)propyl)-5-chloro-3-cyclopropylquinazolin-4(3H)-one
CID 117965813
US10617680, Example 337
CID 135355038
US10617680, Example 379
CID 135355054
US10617680, Example 339
CID 135355142
US10617680, Example 331
CID 135355159

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355196) is 2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2cnc(NCC3CC3)nc2)cc1=O.
What is the InChIKey of 2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is AWBKDYANYPZJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O/c1-31-14-20(17-12-30-32(13-17)22-4-2-3-21(25)19(22)8-26)18(7-23(31)33)16-10-28-24(29-11-16)27-9-15-5-6-15/h2-4,7,10-15H,5-6,9H2,1H3,(H,27,28,29).
What are the key properties of 2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 457.93 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[4-[2-(cyclopropylmethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).