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

C22H24ClFN6O2 — CID 77385408

IUPACN-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide
SMILESO=C(NC1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)C1CCCO1
InChIInChI=1S/C22H24ClFN6O2/c23-12-7-15-16(10-26-19(15)25-9-12)20-27-11-17(24)21(30-20)28-13-3-1-4-14(8-13)29-22(31)18-5-2-6-32-18/h7,9-11,13-14,18H,1-6,8H2,(H,25,26)(H,29,31)(H,27,28,30)
InChIKeyQWDZKTALOMNGRP-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.83
Rot. Bonds5

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

N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide (PubChem CID 77385408) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.93 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]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide
PubChem CID77385408
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.93 g/mol
Exact Mass458.16
IUPAC NameN-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide
SMILESO=C(NC1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)C1CCCO1
InChIInChI=1S/C22H24ClFN6O2/c23-12-7-15-16(10-26-19(15)25-9-12)20-27-11-17(24)21(30-20)28-13-3-1-4-14(8-13)29-22(31)18-5-2-6-32-18/h7,9-11,13-14,18H,1-6,8H2,(H,25,26)(H,29,31)(H,27,28,30)
InChIKeyQWDZKTALOMNGRP-UHFFFAOYSA-N
XLogP3.83
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide 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
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]-2-methoxyacetamide
CID 77385324
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
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
(2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide
CID 126553234
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-[[(2S)-oxolan-2-yl]methyl]piperidin-3-yl]pyrimidin-4-amine
CID 90391923
(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
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
N-[3-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide;oxolan-3-ylmethyl N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 158037392
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

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]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide (CID 77385408) is N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide.
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]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide is O=C(NC1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)C1CCCO1.
What is the InChIKey of N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide?
The InChIKey is QWDZKTALOMNGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c23-12-7-15-16(10-26-19(15)25-9-12)20-27-11-17(24)21(30-20)28-13-3-1-4-14(8-13)29-22(31)18-5-2-6-32-18/h7,9-11,13-14,18H,1-6,8H2,(H,25,26)(H,29,31)(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]oxolane-2-carboxamide?
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]oxolane-2-carboxamide has a molecular weight of 458.93 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 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]oxolane-2-carboxamide is sourced from PubChem (CID 77385408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).