3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide

C19H21ClN8O2 — CID 90023236

IUPAC3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
SMILESCN(C)C(=O)Cn1cc(Nc2ncc(Cl)c(NCc3cccc(C(N)=O)c3)n2)cn1
InChIInChI=1S/C19H21ClN8O2/c1-27(2)16(29)11-28-10-14(8-24-28)25-19-23-9-15(20)18(26-19)22-7-12-4-3-5-13(6-12)17(21)30/h3-6,8-10H,7,11H2,1-2H3,(H2,21,30)(H2,22,23,25,26)
InChIKeyIHMSWKZUMFHXOE-UHFFFAOYSA-N
MW428.88 g/mol
LogP1.87
Rot. Bonds8

About 3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide

3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide (PubChem CID 90023236) has the molecular formula C19H21ClN8O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is 3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
PubChem CID90023236
Molecular FormulaC19H21ClN8O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide
SMILESCN(C)C(=O)Cn1cc(Nc2ncc(Cl)c(NCc3cccc(C(N)=O)c3)n2)cn1
InChIInChI=1S/C19H21ClN8O2/c1-27(2)16(29)11-28-10-14(8-24-28)25-19-23-9-15(20)18(26-19)22-7-12-4-3-5-13(6-12)17(21)30/h3-6,8-10H,7,11H2,1-2H3,(H2,21,30)(H2,22,23,25,26)
InChIKeyIHMSWKZUMFHXOE-UHFFFAOYSA-N
XLogP1.87
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123483383
N-[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 123545910
N-[[3-[[[5-chloro-2-[[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]-N-methylmethanesulfonamide
CID 90023649
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730
2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 71240980
2-[4-[[5-chloro-4-[[3-[(methylsulfanylamino)methyl]phenyl]methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 131970133
2-[4-[[5-chloro-4-[(3,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 90023544
(2S)-2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 90023020
(1R,2R,3S,4S)-3-[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68781032
1-[2-[4-[[4-(benzylamino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]azetidine-3-carbonitrile
CID 90024858
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518
5-chloro-2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[(3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 90023133

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide?
The IUPAC name of 3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide (CID 90023236) is 3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide is CN(C)C(=O)Cn1cc(Nc2ncc(Cl)c(NCc3cccc(C(N)=O)c3)n2)cn1.
What is the InChIKey of 3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide?
The InChIKey is IHMSWKZUMFHXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN8O2/c1-27(2)16(29)11-28-10-14(8-24-28)25-19-23-9-15(20)18(26-19)22-7-12-4-3-5-13(6-12)17(21)30/h3-6,8-10H,7,11H2,1-2H3,(H2,21,30)(H2,22,23,25,26).
What are the key properties of 3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide?
3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide has a molecular weight of 428.88 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-chloro-2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzamide is sourced from PubChem (CID 90023236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).