N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

C40H36FN9O — CID 86707190

IUPACN-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ncccc45)ncc3F)C2)c1
InChIInChI=1S/C40H36FN9O/c1-49-25-34(44-26-49)39(51)46-31-20-11-19-30(23-31)45-36-33(41)24-43-37(47-36)35-32-21-12-22-42-38(32)50(48-35)40(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,12-18,21-22,24-26,30-31H,11,19-20,23H2,1H3,(H,46,51)(H,43,45,47)/t30-,31+/m0/s1
InChIKeyLUBFSAHSKYEMRS-IOWSJCHKSA-N
MW677.79 g/mol
LogP6.75
Rot. Bonds9

About N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 86707190) has the molecular formula C40H36FN9O and a molecular weight of 677.79 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
PubChem CID86707190
Molecular FormulaC40H36FN9O
Molecular Weight677.79 g/mol
Exact Mass677.30
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ncccc45)ncc3F)C2)c1
InChIInChI=1S/C40H36FN9O/c1-49-25-34(44-26-49)39(51)46-31-20-11-19-30(23-31)45-36-33(41)24-43-37(47-36)35-32-21-12-22-42-38(32)50(48-35)40(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,12-18,21-22,24-26,30-31H,11,19-20,23H2,1H3,(H,46,51)(H,43,45,47)/t30-,31+/m0/s1
InChIKeyLUBFSAHSKYEMRS-IOWSJCHKSA-N
XLogP6.75
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.79
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 86707190) is N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c5ncccc45)ncc3F)C2)c1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The InChIKey is LUBFSAHSKYEMRS-IOWSJCHKSA-N. The full InChI is InChI=1S/C40H36FN9O/c1-49-25-34(44-26-49)39(51)46-31-20-11-19-30(23-31)45-36-33(41)24-43-37(47-36)35-32-21-12-22-42-38(32)50(48-35)40(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,12-18,21-22,24-26,30-31H,11,19-20,23H2,1H3,(H,46,51)(H,43,45,47)/t30-,31+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 677.79 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-(1-tritylpyrazolo[5,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 86707190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).