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

C22H28ClFN6O — CID 122518798

IUPAC1-[(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
SMILESCCCCC(=O)N1CCCC[C@@H]1CNc1nc(C2=CNC3NC=C(Cl)C=C23)ncc1F
InChIInChI=1S/C22H28ClFN6O/c1-2-3-7-19(31)30-8-5-4-6-15(30)11-26-22-18(24)13-28-21(29-22)17-12-27-20-16(17)9-14(23)10-25-20/h9-10,12-13,15,20,25,27H,2-8,11H2,1H3,(H,26,28,29)/t15-,20?/m1/s1
InChIKeyVUDVBYJYCOUUCT-IWPPFLRJSA-N
MW446.96 g/mol
LogP3.48
Rot. Bonds7

About 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

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 (PubChem CID 122518798) has the molecular formula C22H28ClFN6O and a molecular weight of 446.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID122518798
Molecular FormulaC22H28ClFN6O
Molecular Weight446.96 g/mol
Exact Mass446.20
IUPAC Name1-[(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
SMILESCCCCC(=O)N1CCCC[C@@H]1CNc1nc(C2=CNC3NC=C(Cl)C=C23)ncc1F
InChIInChI=1S/C22H28ClFN6O/c1-2-3-7-19(31)30-8-5-4-6-15(30)11-26-22-18(24)13-28-21(29-22)17-12-27-20-16(17)9-14(23)10-25-20/h9-10,12-13,15,20,25,27H,2-8,11H2,1H3,(H,26,28,29)/t15-,20?/m1/s1
InChIKeyVUDVBYJYCOUUCT-IWPPFLRJSA-N
XLogP3.48
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
[(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
(2S)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 90161910
1-[2-(methylaminomethyl)piperidin-1-yl]nonan-1-one
CID 65428283
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
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
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
[(2R)-2-[[[2-[2-[(E)-2-chloro-3-methylbut-1-enyl]imino-1,3-dihydropyrrol-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 137410277
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine
CID 135244557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(=O)N1CCCC[C@@H]1CNc1nc(C2=CNC3NC=C(Cl)C=C23)ncc1F.
What is the InChIKey of 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?
The InChIKey is VUDVBYJYCOUUCT-IWPPFLRJSA-N. The full InChI is InChI=1S/C22H28ClFN6O/c1-2-3-7-19(31)30-8-5-4-6-15(30)11-26-22-18(24)13-28-21(29-22)17-12-27-20-16(17)9-14(23)10-25-20/h9-10,12-13,15,20,25,27H,2-8,11H2,1H3,(H,26,28,29)/t15-,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.96 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122518798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).