4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide

C23H26N6O4 — CID 174223191

IUPAC4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCCC(Nc2nc(N)c(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C23H26N6O4/c1-4-19(30)29-9-5-6-15(13-29)26-23-27-18(20(22(25)31)21(24)28-23)8-7-14-10-16(32-2)12-17(11-14)33-3/h4,10-12,15H,1,5-6,9,13H2,2-3H3,(H2,25,31)(H3,24,26,27,28)
InChIKeyPHHFYRLXMSTSGI-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.16
Rot. Bonds6

About 4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide

4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide (PubChem CID 174223191) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
PubChem CID174223191
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCCC(Nc2nc(N)c(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C23H26N6O4/c1-4-19(30)29-9-5-6-15(13-29)26-23-27-18(20(22(25)31)21(24)28-23)8-7-14-10-16(32-2)12-17(11-14)33-3/h4,10-12,15H,1,5-6,9,13H2,2-3H3,(H2,25,31)(H3,24,26,27,28)
InChIKeyPHHFYRLXMSTSGI-UHFFFAOYSA-N
XLogP1.16
TPSA145.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide
CID 175275090
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 134366109
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;bis(5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide)
CID 158370992
3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 167634793
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]pyrazine-2-carboxamide
CID 175274931
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrazine-2-carboxamide
CID 175274930
1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459181
bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol
CID 159165542
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide
CID 160668948
1-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridin-7-yl]-4-methoxybutan-1-one
CID 175459261
1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175458970
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 160668949

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide (CID 174223191) is 4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCCC(Nc2nc(N)c(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1.
What is the InChIKey of 4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is PHHFYRLXMSTSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-4-19(30)29-9-5-6-15(13-29)26-23-27-18(20(22(25)31)21(24)28-23)8-7-14-10-16(32-2)12-17(11-14)33-3/h4,10-12,15H,1,5-6,9,13H2,2-3H3,(H2,25,31)(H3,24,26,27,28).
What are the key properties of 4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide?
4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 174223191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).