3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide

C24H25N9O — CID 155558343

IUPAC3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCNc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21
InChIInChI=1S/C24H25N9O/c1-14(2)22-21-20(32-12-18(28-13-32)16-10-29-31(4)11-16)7-8-27-24(21)33(30-22)19-6-5-15(23(25)34)9-17(19)26-3/h5-14,26H,1-4H3,(H2,25,34)
InChIKeyOUBWDYCSKLQOIT-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.27
Rot. Bonds6

About 3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide

3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 155558343) has the molecular formula C24H25N9O and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID155558343
Molecular FormulaC24H25N9O
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCNc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21
InChIInChI=1S/C24H25N9O/c1-14(2)22-21-20(32-12-18(28-13-32)16-10-29-31(4)11-16)7-8-27-24(21)33(30-22)19-6-5-15(23(25)34)9-17(19)26-3/h5-14,26H,1-4H3,(H2,25,34)
InChIKeyOUBWDYCSKLQOIT-UHFFFAOYSA-N
XLogP3.27
TPSA121.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(1H-imidazol-1-ylmethyl)-1H-pyrazole-5-carboxamide
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N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(1H-1,2,3-triazol-1-ylmethyl)-1H-pyrazole-5-carboxamide
CID 23646204
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-pyrazole-5-carboxamide
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CID 23646206
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CID 155925933
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CID 155925936
N,1-dimethyl-5-[[4-[3-methyl-4-[[(3R)-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The IUPAC name of 3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 155558343) is 3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The canonical SMILES for 3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is CNc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21.
What is the InChIKey of 3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is OUBWDYCSKLQOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9O/c1-14(2)22-21-20(32-12-18(28-13-32)16-10-29-31(4)11-16)7-8-27-24(21)33(30-22)19-6-5-15(23(25)34)9-17(19)26-3/h5-14,26H,1-4H3,(H2,25,34).
What are the key properties of 3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 455.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 155558343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).