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

C21H25ClN6O3 — CID 168838782

IUPAC4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)CCO)ccc1Nc1ncc(Cl)c(-c2ccn(C(C)C)n2)n1
InChIInChI=1S/C21H25ClN6O3/c1-13(2)28-8-7-17(26-28)19-15(22)12-23-21(25-19)24-16-6-5-14(11-18(16)31-4)20(30)27(3)9-10-29/h5-8,11-13,29H,9-10H2,1-4H3,(H,23,24,25)
InChIKeyYVFBIWIXRNAHGV-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.39
Rot. Bonds8

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

4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide (PubChem CID 168838782) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide
PubChem CID168838782
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)CCO)ccc1Nc1ncc(Cl)c(-c2ccn(C(C)C)n2)n1
InChIInChI=1S/C21H25ClN6O3/c1-13(2)28-8-7-17(26-28)19-15(22)12-23-21(25-19)24-16-6-5-14(11-18(16)31-4)20(30)27(3)9-10-29/h5-8,11-13,29H,9-10H2,1-4H3,(H,23,24,25)
InChIKeyYVFBIWIXRNAHGV-UHFFFAOYSA-N
XLogP3.39
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-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-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-(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

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-hydroxyethyl)-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide (CID 168838782) is 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-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-hydroxyethyl)-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CCO)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-hydroxyethyl)-3-methoxy-N-methylbenzamide?
The InChIKey is YVFBIWIXRNAHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-13(2)28-8-7-17(26-28)19-15(22)12-23-21(25-19)24-16-6-5-14(11-18(16)31-4)20(30)27(3)9-10-29/h5-8,11-13,29H,9-10H2,1-4H3,(H,23,24,25).
What are the key properties of 4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide?
4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxy-N-methylbenzamide has a molecular weight of 444.92 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-hydroxyethyl)-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 168838782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).