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

C25H30N8O3 — CID 155139098

IUPAC4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(CC)cccc4OC)n3)cn2)C1
InChIInChI=1S/C25H30N8O3/c1-4-16-8-6-10-20(36-3)22(16)30-24-19(23(26)35)13-27-25(31-24)29-17-12-28-33(14-17)18-9-7-11-32(15-18)21(34)5-2/h5-6,8,10,12-14,18H,2,4,7,9,11,15H2,1,3H3,(H2,26,35)(H2,27,29,30,31)/t18-/m1/s1
InChIKeyQYEOYKYAACASAJ-GOSISDBHSA-N
MW490.57 g/mol
LogP3.18
Rot. Bonds9

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

4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155139098) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID155139098
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(CC)cccc4OC)n3)cn2)C1
InChIInChI=1S/C25H30N8O3/c1-4-16-8-6-10-20(36-3)22(16)30-24-19(23(26)35)13-27-25(31-24)29-17-12-28-33(14-17)18-9-7-11-32(15-18)21(34)5-2/h5-6,8,10,12-14,18H,2,4,7,9,11,15H2,1,3H3,(H2,26,35)(H2,27,29,30,31)/t18-/m1/s1
InChIKeyQYEOYKYAACASAJ-GOSISDBHSA-N
XLogP3.18
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.18
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-chloro-6-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126911
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-[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-(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-[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-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155139098) is 4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(Nc4c(CC)cccc4OC)n3)cn2)C1.
What is the InChIKey of 4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is QYEOYKYAACASAJ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-4-16-8-6-10-20(36-3)22(16)30-24-19(23(26)35)13-27-25(31-24)29-17-12-28-33(14-17)18-9-7-11-32(15-18)21(34)5-2/h5-6,8,10,12-14,18H,2,4,7,9,11,15H2,1,3H3,(H2,26,35)(H2,27,29,30,31)/t18-/m1/s1.
What are the key properties of 4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-6-methoxyanilino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155139098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).