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

C19H22ClFN6O2 — CID 163731517

IUPACmethyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCCCC1Nc1nc(C2CNc3ncc(Cl)cc32)ncc1F
InChIInChI=1S/C19H22ClFN6O2/c1-29-19(28)26-15-5-3-2-4-14(15)25-18-13(21)9-24-17(27-18)12-8-23-16-11(12)6-10(20)7-22-16/h6-7,9,12,14-15H,2-5,8H2,1H3,(H,22,23)(H,26,28)(H,24,25,27)
InChIKeyKZYDULFCSALFMN-UHFFFAOYSA-N
MW420.88 g/mol
LogP3.30
Rot. Bonds4

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

methyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163731517) has the molecular formula C19H22ClFN6O2 and a molecular weight of 420.88 g/mol. Its IUPAC name is methyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID163731517
Molecular FormulaC19H22ClFN6O2
Molecular Weight420.88 g/mol
Exact Mass420.15
IUPAC Namemethyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCCCC1Nc1nc(C2CNc3ncc(Cl)cc32)ncc1F
InChIInChI=1S/C19H22ClFN6O2/c1-29-19(28)26-15-5-3-2-4-14(15)25-18-13(21)9-24-17(27-18)12-8-23-16-11(12)6-10(20)7-22-16/h6-7,9,12,14-15H,2-5,8H2,1H3,(H,22,23)(H,26,28)(H,24,25,27)
InChIKeyKZYDULFCSALFMN-UHFFFAOYSA-N
XLogP3.30
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S,3S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 70826942
methyl 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67285014
6-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-cyclohexylpyridin-2-amine
CID 155796117
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
tert-butyl N-[(1S)-2-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 163456540
(2S,4R)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 88561049
(2S,4S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 67478617
3-[[7-chloro-2-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228653
3-[(1R)-3-[[2-(5-chloro-2-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propane-1,2-diol
CID 166863345
(2S)-3-[[3,5-difluoro-6-(5-fluoro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67988126
tert-butyl N-[(2S)-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamate
CID 154946470
(2R,5S)-1-[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-N-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dicarboxamide
CID 70826677

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of methyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 163731517) is methyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for methyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate is COC(=O)NC1CCCCC1Nc1nc(C2CNc3ncc(Cl)cc32)ncc1F.
What is the InChIKey of methyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is KZYDULFCSALFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6O2/c1-29-19(28)26-15-5-3-2-4-14(15)25-18-13(21)9-24-17(27-18)12-8-23-16-11(12)6-10(20)7-22-16/h6-7,9,12,14-15H,2-5,8H2,1H3,(H,22,23)(H,26,28)(H,24,25,27).
What are the key properties of methyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate?
methyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 420.88 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[2-(5-chloro-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163731517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).