4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide

C22H27ClN6O2 — CID 168838766

IUPAC4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2ncc(Cl)c(-c3ccn(C(C)C)n3)n2)c(OC)c1
InChIInChI=1S/C22H27ClN6O2/c1-6-28(7-2)21(30)15-8-9-17(19(12-15)31-5)25-22-24-13-16(23)20(26-22)18-10-11-29(27-18)14(3)4/h8-14H,6-7H2,1-5H3,(H,24,25,26)
InChIKeyDDVSTAPKSXQSGQ-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.81
Rot. Bonds8

About 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide

4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide (PubChem CID 168838766) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide
PubChem CID168838766
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC Name4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2ncc(Cl)c(-c3ccn(C(C)C)n3)n2)c(OC)c1
InChIInChI=1S/C22H27ClN6O2/c1-6-28(7-2)21(30)15-8-9-17(19(12-15)31-5)25-22-24-13-16(23)20(26-22)18-10-11-29(27-18)14(3)4/h8-14H,6-7H2,1-5H3,(H,24,25,26)
InChIKeyDDVSTAPKSXQSGQ-UHFFFAOYSA-N
XLogP4.81
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.81
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-(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-3-yl)pyrimidin-2-yl]amino]-N-(2,3-dihydro-1H-inden-1-yl)-3-methoxy-N-methylbenzamide
CID 168838824
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
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide
CID 156865451
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-[(4-methylphenyl)methyl]benzamide
CID 156865474
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]-(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]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 168838741

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide?
The IUPAC name of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide (CID 168838766) is 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide.
What is the SMILES notation for 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide?
The canonical SMILES for 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide is CCN(CC)C(=O)c1ccc(Nc2ncc(Cl)c(-c3ccn(C(C)C)n3)n2)c(OC)c1.
What is the InChIKey of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide?
The InChIKey is DDVSTAPKSXQSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-6-28(7-2)21(30)15-8-9-17(19(12-15)31-5)25-22-24-13-16(23)20(26-22)18-10-11-29(27-18)14(3)4/h8-14H,6-7H2,1-5H3,(H,24,25,26).
What are the key properties of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide?
4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N,N-diethyl-3-methoxybenzamide has a molecular weight of 442.95 g/mol, XLogP of 4.81, 8 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,N-diethyl-3-methoxybenzamide is sourced from PubChem (CID 168838766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).