(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

C21H25ClFN7O — CID 90161910

IUPAC(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
SMILESCC(C)NC(=O)N1CCCC[C@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C21H25ClFN7O/c1-12(2)28-21(31)30-6-4-3-5-14(30)9-25-20-17(23)11-27-19(29-20)16-10-26-18-15(16)7-13(22)8-24-18/h7-8,10-12,14H,3-6,9H2,1-2H3,(H,24,26)(H,28,31)(H,25,27,29)/t14-/m0/s1
InChIKeyUFARHPSTCCJIOA-AWEZNQCLSA-N
MW445.93 g/mol
LogP4.20
Rot. Bonds5

About (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

(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 (PubChem CID 90161910) has the molecular formula C21H25ClFN7O and a molecular weight of 445.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90161910
Molecular FormulaC21H25ClFN7O
Molecular Weight445.93 g/mol
Exact Mass445.18
IUPAC Name(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
SMILESCC(C)NC(=O)N1CCCC[C@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C21H25ClFN7O/c1-12(2)28-21(31)30-6-4-3-5-14(30)9-25-20-17(23)11-27-19(29-20)16-10-26-18-15(16)7-13(22)8-24-18/h7-8,10-12,14H,3-6,9H2,1-2H3,(H,24,26)(H,28,31)(H,25,27,29)/t14-/m0/s1
InChIKeyUFARHPSTCCJIOA-AWEZNQCLSA-N
XLogP4.20
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanol
CID 138646400
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
[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone
CID 67285493
methyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 67285767
[(2R)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanol
CID 135244558
1-[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(1-hydroxyethoxy)ethanone
CID 126687049
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(4-methylmorpholin-3-yl)methyl]pyrimidin-4-amine
CID 126685906
(2R)-2-[[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 122518662
2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanol
CID 67285971
(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide
CID 134361207
cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 90150798
(3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide
CID 90161794

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)NC(=O)N1CCCC[C@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (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?
The InChIKey is UFARHPSTCCJIOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25ClFN7O/c1-12(2)28-21(31)30-6-4-3-5-14(30)9-25-20-17(23)11-27-19(29-20)16-10-26-18-15(16)7-13(22)8-24-18/h7-8,10-12,14H,3-6,9H2,1-2H3,(H,24,26)(H,28,31)(H,25,27,29)/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.93 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90161910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).