1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea

C24H25FN8O2 — CID 121416458

IUPAC1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2cnn(-c3ncc4c(n3)CNCC4)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C24H25FN8O2/c1-24(2,35)21(14-3-5-17(25)6-4-14)32-23(34)31-20-9-16-11-29-33(19(16)13-27-20)22-28-10-15-7-8-26-12-18(15)30-22/h3-6,9-11,13,21,26,35H,7-8,12H2,1-2H3,(H2,27,31,32,34)/t21-/m0/s1
InChIKeyZWOUJCROLSYYAS-NRFANRHFSA-N
MW476.52 g/mol
LogP2.63
Rot. Bonds5

About 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416458) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416458
Molecular FormulaC24H25FN8O2
Molecular Weight476.52 g/mol
Exact Mass476.21
IUPAC Name1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2cnn(-c3ncc4c(n3)CNCC4)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C24H25FN8O2/c1-24(2,35)21(14-3-5-17(25)6-4-14)32-23(34)31-20-9-16-11-29-33(19(16)13-27-20)22-28-10-15-7-8-26-12-18(15)30-22/h3-6,9-11,13,21,26,35H,7-8,12H2,1-2H3,(H2,27,31,32,34)/t21-/m0/s1
InChIKeyZWOUJCROLSYYAS-NRFANRHFSA-N
XLogP2.63
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416458) is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2cnn(-c3ncc4c(n3)CNCC4)c2cn1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is ZWOUJCROLSYYAS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25FN8O2/c1-24(2,35)21(14-3-5-17(25)6-4-14)32-23(34)31-20-9-16-11-29-33(19(16)13-27-20)22-28-10-15-7-8-26-12-18(15)30-22/h3-6,9-11,13,21,26,35H,7-8,12H2,1-2H3,(H2,27,31,32,34)/t21-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 476.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).