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

C19H23ClFN7O — CID 126687144

IUPAC2-[[(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
SMILESNC(=O)CN[C@@H]1CCC[C@H](Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1
InChIInChI=1S/C19H23ClFN7O/c20-10-4-13-14(7-25-17(13)24-6-10)18-26-8-15(21)19(28-18)27-12-3-1-2-11(5-12)23-9-16(22)29/h4,6-8,11-12,17,23-25H,1-3,5,9H2,(H2,22,29)(H,26,27,28)/t11-,12+,17?/m1/s1
InChIKeyURYAMXMCQASKJK-XGDHHHFCSA-N
MW419.89 g/mol
LogP1.29
Rot. Bonds6

About 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

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 (PubChem CID 126687144) has the molecular formula C19H23ClFN7O and a molecular weight of 419.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID126687144
Molecular FormulaC19H23ClFN7O
Molecular Weight419.89 g/mol
Exact Mass419.16
IUPAC Name2-[[(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
SMILESNC(=O)CN[C@@H]1CCC[C@H](Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1
InChIInChI=1S/C19H23ClFN7O/c20-10-4-13-14(7-25-17(13)24-6-10)18-26-8-15(21)19(28-18)27-12-3-1-2-11(5-12)23-9-16(22)29/h4,6-8,11-12,17,23-25H,1-3,5,9H2,(H2,22,29)(H,26,27,28)/t11-,12+,17?/m1/s1
InChIKeyURYAMXMCQASKJK-XGDHHHFCSA-N
XLogP1.29
TPSA116.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,5-difluoropyrimidin-4-amine
CID 122518663
[(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
(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
(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
3-[4-(azetidin-3-ylamino)-5-fluoropyrimidin-2-yl]-5-chloro-7,7a-dihydropyrrolo[2,3-b]pyridin-1-amine
CID 122518617
(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
(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
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
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]butanamide
CID 90160994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CN[C@@H]1CCC[C@H](Nc2nc(C3=CNC4NC=C(Cl)C=C34)ncc2F)C1.
What is the InChIKey of 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?
The InChIKey is URYAMXMCQASKJK-XGDHHHFCSA-N. The full InChI is InChI=1S/C19H23ClFN7O/c20-10-4-13-14(7-25-17(13)24-6-10)18-26-8-15(21)19(28-18)27-12-3-1-2-11(5-12)23-9-16(22)29/h4,6-8,11-12,17,23-25H,1-3,5,9H2,(H2,22,29)(H,26,27,28)/t11-,12+,17?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 419.89 g/mol, XLogP of 1.29, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126687144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).