4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide

C28H29ClN6O2 — CID 168838824

IUPAC4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)C2CCc3ccccc32)ccc1Nc1ncc(Cl)c(-c2ccn(C(C)C)n2)n1
InChIInChI=1S/C28H29ClN6O2/c1-17(2)35-14-13-23(33-35)26-21(29)16-30-28(32-26)31-22-11-9-19(15-25(22)37-4)27(36)34(3)24-12-10-18-7-5-6-8-20(18)24/h5-9,11,13-17,24H,10,12H2,1-4H3,(H,30,31,32)
InChIKeySOWNYBXPPHTRNW-UHFFFAOYSA-N
MW517.03 g/mol
LogP6.09
Rot. Bonds7

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

4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide (PubChem CID 168838824) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide
PubChem CID168838824
Molecular FormulaC28H29ClN6O2
Molecular Weight517.03 g/mol
Exact Mass516.20
IUPAC Name4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)C2CCc3ccccc32)ccc1Nc1ncc(Cl)c(-c2ccn(C(C)C)n2)n1
InChIInChI=1S/C28H29ClN6O2/c1-17(2)35-14-13-23(33-35)26-21(29)16-30-28(32-26)31-22-11-9-19(15-25(22)37-4)27(36)34(3)24-12-10-18-7-5-6-8-20(18)24/h5-9,11,13-17,24H,10,12H2,1-4H3,(H,30,31,32)
InChIKeySOWNYBXPPHTRNW-UHFFFAOYSA-N
XLogP6.09
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide
CID 168838766
4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide
CID 168838782
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 168838743
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methyl-N-propan-2-ylbenzamide
CID 156865471
N-benzyl-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 156865523
N-(2,3-dihydro-1H-inden-1-yl)-4-methoxy-N-methylbenzamide
CID 18283889
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 156865418
[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-methoxy-N-propan-2-ylbenzamide
CID 156865451
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 167428507
N-(4-chlorophenyl)-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide
CID 156865440
1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 68608062

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide (CID 168838824) is 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide is COc1cc(C(=O)N(C)C2CCc3ccccc32)ccc1Nc1ncc(Cl)c(-c2ccn(C(C)C)n2)n1.
What is the InChIKey of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide?
The InChIKey is SOWNYBXPPHTRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-17(2)35-14-13-23(33-35)26-21(29)16-30-28(32-26)31-22-11-9-19(15-25(22)37-4)27(36)34(3)24-12-10-18-7-5-6-8-20(18)24/h5-9,11,13-17,24H,10,12H2,1-4H3,(H,30,31,32).
What are the key properties of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide?
4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide has a molecular weight of 517.03 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 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-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 168838824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).