1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol

C27H25FN8OS — CID 137215971

IUPAC1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)CC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2)c1
InChIInChI=1S/C27H25FN8OS/c1-27(2,3)10-21(37)32-16-8-14(11-29-13-16)15-9-18-23(35-36-24(18)31-12-15)26-33-22-17(6-7-30-25(22)34-26)19-4-5-20(28)38-19/h4-9,11-13,21,32,37H,10H2,1-3H3,(H,30,33,34)(H,31,35,36)
InChIKeyUBTRZHFOYVDWQI-UHFFFAOYSA-N
MW528.62 g/mol
LogP5.99
Rot. Bonds6

About 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol

1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (PubChem CID 137215971) has the molecular formula C27H25FN8OS and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
PubChem CID137215971
Molecular FormulaC27H25FN8OS
Molecular Weight528.62 g/mol
Exact Mass528.19
IUPAC Name1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)CC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2)c1
InChIInChI=1S/C27H25FN8OS/c1-27(2,3)10-21(37)32-16-8-14(11-29-13-16)15-9-18-23(35-36-24(18)31-12-15)26-33-22-17(6-7-30-25(22)34-26)19-4-5-20(28)38-19/h4-9,11-13,21,32,37H,10H2,1-3H3,(H,30,33,34)(H,31,35,36)
InChIKeyUBTRZHFOYVDWQI-UHFFFAOYSA-N
XLogP5.99
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (CID 137215971) is 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is CC(C)(C)CC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2)c1.
What is the InChIKey of 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?
The InChIKey is UBTRZHFOYVDWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8OS/c1-27(2,3)10-21(37)32-16-8-14(11-29-13-16)15-9-18-23(35-36-24(18)31-12-15)26-33-22-17(6-7-30-25(22)34-26)19-4-5-20(28)38-19/h4-9,11-13,21,32,37H,10H2,1-3H3,(H,30,33,34)(H,31,35,36).
What are the key properties of 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?
1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol has a molecular weight of 528.62 g/mol, XLogP of 5.99, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 137215971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).