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

C21H25FN6O — CID 67292841

IUPACN-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide
SMILESCCCC(=O)N[C@@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C21H25FN6O/c1-2-6-18(29)26-16-8-3-4-9-17(16)27-21-15(22)12-25-20(28-21)14-11-24-19-13(14)7-5-10-23-19/h5,7,10-12,16-17H,2-4,6,8-9H2,1H3,(H,23,24)(H,26,29)(H,25,27,28)/t16-,17+/m1/s1
InChIKeyVTWACGIEWRMWHP-SJORKVTESA-N
MW396.47 g/mol
LogP3.80
Rot. Bonds6

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

N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide (PubChem CID 67292841) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide
PubChem CID67292841
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC NameN-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide
SMILESCCCC(=O)N[C@@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)ncc1F
InChIInChI=1S/C21H25FN6O/c1-2-6-18(29)26-16-8-3-4-9-17(16)27-21-15(22)12-25-20(28-21)14-11-24-19-13(14)7-5-10-23-19/h5,7,10-12,16-17H,2-4,6,8-9H2,1H3,(H,23,24)(H,26,29)(H,25,27,28)/t16-,17+/m1/s1
InChIKeyVTWACGIEWRMWHP-SJORKVTESA-N
XLogP3.80
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide?
The IUPAC name of N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide (CID 67292841) is N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide.
What is the SMILES notation for N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide?
The canonical SMILES for N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide is CCCC(=O)N[C@@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncccc23)ncc1F.
What is the InChIKey of N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide?
The InChIKey is VTWACGIEWRMWHP-SJORKVTESA-N. The full InChI is InChI=1S/C21H25FN6O/c1-2-6-18(29)26-16-8-3-4-9-17(16)27-21-15(22)12-25-20(28-21)14-11-24-19-13(14)7-5-10-23-19/h5,7,10-12,16-17H,2-4,6,8-9H2,1H3,(H,23,24)(H,26,29)(H,25,27,28)/t16-,17+/m1/s1.
What are the key properties of N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide?
N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide has a molecular weight of 396.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]butanamide is sourced from PubChem (CID 67292841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).