4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide

C26H27ClN6O2 — CID 156865474

IUPAC4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide
SMILESCOc1cc(C(=O)NCc2ccc(C)cc2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1
InChIInChI=1S/C26H27ClN6O2/c1-16(2)33-15-20(13-30-33)24-21(27)14-29-26(32-24)31-22-10-9-19(11-23(22)35-4)25(34)28-12-18-7-5-17(3)6-8-18/h5-11,13-16H,12H2,1-4H3,(H,28,34)(H,29,31,32)
InChIKeySMRJIMUGDMHQLC-UHFFFAOYSA-N
MW491.00 g/mol
LogP5.57
Rot. Bonds8

About 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide

4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 156865474) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide
PubChem CID156865474
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide
SMILESCOc1cc(C(=O)NCc2ccc(C)cc2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1
InChIInChI=1S/C26H27ClN6O2/c1-16(2)33-15-20(13-30-33)24-21(27)14-29-26(32-24)31-22-10-9-19(11-23(22)35-4)25(34)28-12-18-7-5-17(3)6-8-18/h5-11,13-16H,12H2,1-4H3,(H,28,34)(H,29,31,32)
InChIKeySMRJIMUGDMHQLC-UHFFFAOYSA-N
XLogP5.57
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-aminophenyl)methyl]-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide
CID 156865497
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide
CID 156865451
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methyl-N-propan-2-ylbenzamide
CID 156865471
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 156865418
N-(4-chlorophenyl)-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide
CID 156865440
N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 156865523
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-(3-fluorophenyl)-3-methoxybenzamide
CID 156865453
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 156865465
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 167428507
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione
CID 168838686
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 168838741
3-[4-[5-chloro-2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 156865481

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide (CID 156865474) is 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide is COc1cc(C(=O)NCc2ccc(C)cc2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1.
What is the InChIKey of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is SMRJIMUGDMHQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-16(2)33-15-20(13-30-33)24-21(27)14-29-26(32-24)31-22-10-9-19(11-23(22)35-4)25(34)28-12-18-7-5-17(3)6-8-18/h5-11,13-16H,12H2,1-4H3,(H,28,34)(H,29,31,32).
What are the key properties of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide?
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 491.00 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 156865474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).