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

C21H25ClN6O2 — CID 156865451

IUPAC4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cc(C(=O)NC(C)C)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1
InChIInChI=1S/C21H25ClN6O2/c1-12(2)25-20(29)14-6-7-17(18(8-14)30-5)26-21-23-10-16(22)19(27-21)15-9-24-28(11-15)13(3)4/h6-13H,1-5H3,(H,25,29)(H,23,26,27)
InChIKeyAVTNOXYLBMMITD-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.46
Rot. Bonds7

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

4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide (PubChem CID 156865451) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide
PubChem CID156865451
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cc(C(=O)NC(C)C)ccc1Nc1ncc(Cl)c(-c2cnn(C(C)C)c2)n1
InChIInChI=1S/C21H25ClN6O2/c1-12(2)25-20(29)14-6-7-17(18(8-14)30-5)26-21-23-10-16(22)19(27-21)15-9-24-28(11-15)13(3)4/h6-13H,1-5H3,(H,25,29)(H,23,26,27)
InChIKeyAVTNOXYLBMMITD-UHFFFAOYSA-N
XLogP4.46
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.46
H-Bond Donors ≤ 52
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-(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
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-[(4-methylphenyl)methyl]benzamide
CID 156865474
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
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-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione
CID 168838686
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]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 168838741
[4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 167428529

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-propan-2-ylbenzamide?
The IUPAC name of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide (CID 156865451) is 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide is COc1cc(C(=O)NC(C)C)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-propan-2-ylbenzamide?
The InChIKey is AVTNOXYLBMMITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-12(2)25-20(29)14-6-7-17(18(8-14)30-5)26-21-23-10-16(22)19(27-21)15-9-24-28(11-15)13(3)4/h6-13H,1-5H3,(H,25,29)(H,23,26,27).
What are the key properties of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide?
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide has a molecular weight of 428.92 g/mol, XLogP of 4.46, 7 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-propan-2-ylbenzamide is sourced from PubChem (CID 156865451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).