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

C21H21F2N9O — CID 57385369

IUPACN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C21H21F2N9O/c1-32-9-16(26-10-32)21(33)28-13-4-2-3-12(6-13)27-19-15(23)8-25-20(29-19)17-14-5-11(22)7-24-18(14)31-30-17/h5,7-10,12-13H,2-4,6H2,1H3,(H,28,33)(H,24,30,31)(H,25,27,29)/t12-,13+/m0/s1
InChIKeyHFZPMBIOKCEOLK-QWHCGFSZSA-N
MW453.46 g/mol
LogP2.58
Rot. Bonds5

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

N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 57385369) has the molecular formula C21H21F2N9O and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
PubChem CID57385369
Molecular FormulaC21H21F2N9O
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C21H21F2N9O/c1-32-9-16(26-10-32)21(33)28-13-4-2-3-12(6-13)27-19-15(23)8-25-20(29-19)17-14-5-11(22)7-24-18(14)31-30-17/h5,7-10,12-13H,2-4,6H2,1H3,(H,28,33)(H,24,30,31)(H,25,27,29)/t12-,13+/m0/s1
InChIKeyHFZPMBIOKCEOLK-QWHCGFSZSA-N
XLogP2.58
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 57385369) is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-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-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)N[C@@H]2CCC[C@H](Nc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)C2)c1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
The InChIKey is HFZPMBIOKCEOLK-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H21F2N9O/c1-32-9-16(26-10-32)21(33)28-13-4-2-3-12(6-13)27-19-15(23)8-25-20(29-19)17-14-5-11(22)7-24-18(14)31-30-17/h5,7-10,12-13H,2-4,6H2,1H3,(H,28,33)(H,24,30,31)(H,25,27,29)/t12-,13+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 57385369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).