N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide

C22H26ClFN6O2 — CID 77385446

IUPACN-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(CO)C(=O)NC1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C22H26ClFN6O2/c1-22(2,11-31)21(32)29-14-5-3-4-13(7-14)28-20-17(24)10-27-19(30-20)16-9-26-18-15(16)6-12(23)8-25-18/h6,8-10,13-14,31H,3-5,7,11H2,1-2H3,(H,25,26)(H,29,32)(H,27,28,30)
InChIKeyMSFHKJNGXOYXIH-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.67
Rot. Bonds6

About N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide

N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide (PubChem CID 77385446) has the molecular formula C22H26ClFN6O2 and a molecular weight of 460.94 g/mol. Its IUPAC name is N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide
PubChem CID77385446
Molecular FormulaC22H26ClFN6O2
Molecular Weight460.94 g/mol
Exact Mass460.18
IUPAC NameN-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCC(C)(CO)C(=O)NC1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C22H26ClFN6O2/c1-22(2,11-31)21(32)29-14-5-3-4-13(7-14)28-20-17(24)10-27-19(30-20)16-9-26-18-15(16)6-12(23)8-25-18/h6,8-10,13-14,31H,3-5,7,11H2,1-2H3,(H,25,26)(H,29,32)(H,27,28,30)
InChIKeyMSFHKJNGXOYXIH-UHFFFAOYSA-N
XLogP3.67
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide with MolForge

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Related Compounds

N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]butanamide
CID 90160994
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide
CID 77385324
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
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide
CID 77385408
3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 77385386
cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 67285707
tert-butyl N-[2-[[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]ethyl]-N-methylcarbamate
CID 138646748
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
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
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
3-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanamide
CID 160582121
(3R,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 126687142

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide (CID 77385446) is N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide is CC(C)(CO)C(=O)NC1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide?
The InChIKey is MSFHKJNGXOYXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6O2/c1-22(2,11-31)21(32)29-14-5-3-4-13(7-14)28-20-17(24)10-27-19(30-20)16-9-26-18-15(16)6-12(23)8-25-18/h6,8-10,13-14,31H,3-5,7,11H2,1-2H3,(H,25,26)(H,29,32)(H,27,28,30).
What are the key properties of N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide?
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide has a molecular weight of 460.94 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide is sourced from PubChem (CID 77385446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).