N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

C26H27ClN6O2 — CID 156865523

IUPACN-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccccc2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1
InChIInChI=1S/C26H27ClN6O2/c1-17(2)33-16-20(13-29-33)24-21(27)14-28-26(31-24)30-22-11-10-19(12-23(22)35-4)25(34)32(3)15-18-8-6-5-7-9-18/h5-14,16-17H,15H2,1-4H3,(H,28,30,31)
InChIKeyGOWJGCLKLJNEKW-UHFFFAOYSA-N
MW491.00 g/mol
LogP5.60
Rot. Bonds8

About N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 156865523) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
PubChem CID156865523
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC NameN-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccccc2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1
InChIInChI=1S/C26H27ClN6O2/c1-17(2)33-16-20(13-29-33)24-21(27)14-28-26(31-24)30-22-11-10-19(12-23(22)35-4)25(34)32(3)15-18-8-6-5-7-9-18/h5-14,16-17H,15H2,1-4H3,(H,28,30,31)
InChIKeyGOWJGCLKLJNEKW-UHFFFAOYSA-N
XLogP5.60
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-propan-2-ylbenzamide
CID 156865451
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 156865418
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-[(4-methylphenyl)methyl]benzamide
CID 156865474
N-(4-chlorophenyl)-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide
CID 156865440
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 168838741
[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]-N-(3-fluorophenyl)-3-methoxybenzamide
CID 156865453
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione
CID 168838686
N-[2-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-4-ethylphenyl]-2-methoxybenzamide
CID 168838738
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The IUPAC name of N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 156865523) is N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is COc1cc(C(=O)N(C)Cc2ccccc2)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1.
What is the InChIKey of N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
The InChIKey is GOWJGCLKLJNEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-17(2)33-16-20(13-29-33)24-21(27)14-28-26(31-24)30-22-11-10-19(12-23(22)35-4)25(34)32(3)15-18-8-6-5-7-9-18/h5-14,16-17H,15H2,1-4H3,(H,28,30,31).
What are the key properties of N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?
N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 491.00 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 156865523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).