4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C23H25ClN8O3 — CID 155126911

IUPAC4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(Cl)cccc4OC)n3)cn2)C1
InChIInChI=1S/C23H25ClN8O3/c1-3-19(33)31-9-5-6-15(13-31)32-12-14(10-27-32)28-23-26-11-16(21(25)34)22(30-23)29-20-17(24)7-4-8-18(20)35-2/h3-4,7-8,10-12,15H,1,5-6,9,13H2,2H3,(H2,25,34)(H2,26,28,29,30)
InChIKeyQUGZNUJEJNUWHD-UHFFFAOYSA-N
MW496.96 g/mol
LogP3.27
Rot. Bonds8

About 4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155126911) has the molecular formula C23H25ClN8O3 and a molecular weight of 496.96 g/mol. Its IUPAC name is 4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID155126911
Molecular FormulaC23H25ClN8O3
Molecular Weight496.96 g/mol
Exact Mass496.17
IUPAC Name4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(Cl)cccc4OC)n3)cn2)C1
InChIInChI=1S/C23H25ClN8O3/c1-3-19(33)31-9-5-6-15(13-31)32-12-14(10-27-32)28-23-26-11-16(21(25)34)22(30-23)29-20-17(24)7-4-8-18(20)35-2/h3-4,7-8,10-12,15H,1,5-6,9,13H2,2H3,(H2,25,34)(H2,26,28,29,30)
InChIKeyQUGZNUJEJNUWHD-UHFFFAOYSA-N
XLogP3.27
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139098
4-(2-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126719
4-[(4-methoxy-6-methylpyrimidin-5-yl)amino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126828
4-(2-methoxy-6-methyl-4-methylsulfonylanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155138673
4-[2-methoxy-6-methyl-4-(propan-2-ylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139181
4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139197
4-[4-[2-hydroxyethyl(methyl)carbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 175056139
4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139017
4-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 175053107
4-[4-[3-(dimethylamino)propylcarbamoyl]-2-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 175056138
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139095
4-[2-methoxy-6-methyl-4-(methylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155138929

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155126911) is 4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(Cl)cccc4OC)n3)cn2)C1.
What is the InChIKey of 4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is QUGZNUJEJNUWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O3/c1-3-19(33)31-9-5-6-15(13-31)32-12-14(10-27-32)28-23-26-11-16(21(25)34)22(30-23)29-20-17(24)7-4-8-18(20)35-2/h3-4,7-8,10-12,15H,1,5-6,9,13H2,2H3,(H2,25,34)(H2,26,28,29,30).
What are the key properties of 4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155126911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).