4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C27H26N10O3 — CID 169224476

IUPAC4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H26N10O3/c1-3-22(38)35-9-4-5-18(13-35)37-26-23(25(28)30-14-31-26)24(34-37)27(39)33-17-6-7-20(16(2)11-17)40-19-8-10-36-21(12-19)29-15-32-36/h3,6-8,10-12,14-15,18H,1,4-5,9,13H2,2H3,(H,33,39)(H2,28,30,31)/t18-/m1/s1
InChIKeyKSMFFVOLLPORGO-GOSISDBHSA-N
MW538.57 g/mol
LogP3.15
Rot. Bonds6

About 4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 169224476) has the molecular formula C27H26N10O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID169224476
Molecular FormulaC27H26N10O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H26N10O3/c1-3-22(38)35-9-4-5-18(13-35)37-26-23(25(28)30-14-31-26)24(34-37)27(39)33-17-6-7-20(16(2)11-17)40-19-8-10-36-21(12-19)29-15-32-36/h3,6-8,10-12,14-15,18H,1,4-5,9,13H2,2H3,(H,33,39)(H2,28,30,31)/t18-/m1/s1
InChIKeyKSMFFVOLLPORGO-GOSISDBHSA-N
XLogP3.15
TPSA158.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275764
[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 130277047
4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276919
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
4-amino-N-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 170206782
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275857
4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 170206780
4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276368
1-[12-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),11(16),12,14,17-pentaen-5-yl]prop-2-en-1-one
CID 171094761
1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166544130
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276371
1-[3-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 135219177

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 169224476) is 4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is KSMFFVOLLPORGO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26N10O3/c1-3-22(38)35-9-4-5-18(13-35)37-26-23(25(28)30-14-31-26)24(34-37)27(39)33-17-6-7-20(16(2)11-17)40-19-8-10-36-21(12-19)29-15-32-36/h3,6-8,10-12,14-15,18H,1,4-5,9,13H2,2H3,(H,33,39)(H2,28,30,31)/t18-/m1/s1.
What are the key properties of 4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 169224476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).