3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea

C20H23ClFN7O — CID 67290515

IUPAC3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H23ClFN7O/c1-29(2)20(30)27-16-6-4-3-5-15(16)26-19-14(22)10-25-18(28-19)13-9-24-17-12(13)7-11(21)8-23-17/h7-10,15-16H,3-6H2,1-2H3,(H,23,24)(H,27,30)(H,25,26,28)/t15-,16+/m0/s1
InChIKeyKAFFFTMVBMSYQH-JKSUJKDBSA-N
MW431.90 g/mol
LogP3.81
Rot. Bonds4

About 3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea

3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea (PubChem CID 67290515) has the molecular formula C20H23ClFN7O and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
PubChem CID67290515
Molecular FormulaC20H23ClFN7O
Molecular Weight431.90 g/mol
Exact Mass431.16
IUPAC Name3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H23ClFN7O/c1-29(2)20(30)27-16-6-4-3-5-15(16)26-19-14(22)10-25-18(28-19)13-9-24-17-12(13)7-11(21)8-23-17/h7-10,15-16H,3-6H2,1-2H3,(H,23,24)(H,27,30)(H,25,26,28)/t15-,16+/m0/s1
InChIKeyKAFFFTMVBMSYQH-JKSUJKDBSA-N
XLogP3.81
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea with MolForge

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Related Compounds

methyl 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67285014
N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 129030619
2-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-phenylethanone
CID 160987083
cis-(1S,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90384014
cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 122518588
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]butanamide
CID 90160994
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
CID 131731866
methyl (2R,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 121353584
3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 77385386
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine
CID 138646725
2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid
CID 159884204
methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 90161913

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea (CID 67290515) is 3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea is CN(C)C(=O)N[C@@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of 3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea?
The InChIKey is KAFFFTMVBMSYQH-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H23ClFN7O/c1-29(2)20(30)27-16-6-4-3-5-15(16)26-19-14(22)10-25-18(28-19)13-9-24-17-12(13)7-11(21)8-23-17/h7-10,15-16H,3-6H2,1-2H3,(H,23,24)(H,27,30)(H,25,26,28)/t15-,16+/m0/s1.
What are the key properties of 3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea?
3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea has a molecular weight of 431.90 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 67290515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).