2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine

C15H16ClFN6O — CID 126687284

IUPAC2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine
SMILESON1CC[C@H](Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1
InChIInChI=1S/C15H16ClFN6O/c16-8-3-10-11(5-19-13(10)18-4-8)14-20-6-12(17)15(22-14)21-9-1-2-23(24)7-9/h3-6,9,13,18-19,24H,1-2,7H2,(H,20,21,22)/t9-,13?/m0/s1
InChIKeyGALDMFSWVFEEIC-LLTODGECSA-N
MW350.79 g/mol
LogP1.37
Rot. Bonds3

About 2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine

2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 126687284) has the molecular formula C15H16ClFN6O and a molecular weight of 350.79 g/mol. Its IUPAC name is 2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID126687284
Molecular FormulaC15H16ClFN6O
Molecular Weight350.79 g/mol
Exact Mass350.11
IUPAC Name2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine
SMILESON1CC[C@H](Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1
InChIInChI=1S/C15H16ClFN6O/c16-8-3-10-11(5-19-13(10)18-4-8)14-20-6-12(17)15(22-14)21-9-1-2-23(24)7-9/h3-6,9,13,18-19,24H,1-2,7H2,(H,20,21,22)/t9-,13?/m0/s1
InChIKeyGALDMFSWVFEEIC-LLTODGECSA-N
XLogP1.37
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine with MolForge

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Related Compounds

3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-propylpiperidine-1-carboxamide
CID 121369292
[(3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 126686990
2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,5-difluoropyrimidin-4-amine
CID 122518663
2-[[(1R,3S)-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]amino]acetamide
CID 126687144
3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine
CID 122518617
(3S)-3-amino-3-[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 122518746
(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-methylpiperidine-1-carbohydrazide
CID 122518641
1-[(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]pentan-1-one
CID 122518798
(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-(5-hydroxy-2-methylpentyl)piperidine-1-carboxamide
CID 126687153
(2-chlorophenyl) (3R)-3-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 126686875
cis-(1S,2S)-2-[[2-(1-amino-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
CID 126687224
2-chloro-5-fluoro-N-(1-methylpyrrolidin-3-yl)pyrimidin-4-amine
CID 79081840

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine (CID 126687284) is 2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine is ON1CC[C@H](Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1.
What is the InChIKey of 2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is GALDMFSWVFEEIC-LLTODGECSA-N. The full InChI is InChI=1S/C15H16ClFN6O/c16-8-3-10-11(5-19-13(10)18-4-8)14-20-6-12(17)15(22-14)21-9-1-2-23(24)7-9/h3-6,9,13,18-19,24H,1-2,7H2,(H,20,21,22)/t9-,13?/m0/s1.
What are the key properties of 2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine?
2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 350.79 g/mol, XLogP of 1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(3S)-1-hydroxypyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 126687284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).