1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone

C28H28ClFN6OS — CID 150649623

IUPAC1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone
SMILESCCCC(CC[C@@H]1C=CC=CN1C(=O)Cc1cccs1)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C28H28ClFN6OS/c1-2-6-19(9-10-20-7-3-4-11-36(20)25(37)14-21-8-5-12-38-21)34-28-24(30)17-33-27(35-28)23-16-32-26-22(23)13-18(29)15-31-26/h3-5,7-8,11-13,15-17,19-20H,2,6,9-10,14H2,1H3,(H,31,32)(H,33,34,35)/t19?,20-/m0/s1
InChIKeyJBPGVAGMFVRSDO-ANYOKISRSA-N
MW551.09 g/mol
LogP6.76
Rot. Bonds10

About 1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone

1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 150649623) has the molecular formula C28H28ClFN6OS and a molecular weight of 551.09 g/mol. Its IUPAC name is 1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone
PubChem CID150649623
Molecular FormulaC28H28ClFN6OS
Molecular Weight551.09 g/mol
Exact Mass550.17
IUPAC Name1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone
SMILESCCCC(CC[C@@H]1C=CC=CN1C(=O)Cc1cccs1)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C28H28ClFN6OS/c1-2-6-19(9-10-20-7-3-4-11-36(20)25(37)14-21-8-5-12-38-21)34-28-24(30)17-33-27(35-28)23-16-32-26-22(23)13-18(29)15-31-26/h3-5,7-8,11-13,15-17,19-20H,2,6,9-10,14H2,1H3,(H,31,32)(H,33,34,35)/t19?,20-/m0/s1
InChIKeyJBPGVAGMFVRSDO-ANYOKISRSA-N
XLogP6.76
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.09
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

N-(2-amino-1-phenylethyl)-4-(pyridin-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803300
N-[(1R,3S)-3-[[2-(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-4-pyrimidinyl]amino]cyclohexyl]acetamide
CID 68007547
1-propan-2-yl-5-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-one
CID 168288694
3-[5-({[1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carbonyl]-amino}-methyl)-thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid ethylamide
CID 59362332
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid {(R)-2-propylcarbamoyl-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-yl]-ethyl}-amide
CID 59362423
N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362478
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid {(R)-2-ethylcarbamoyl-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-yl]-ethyl}-amide
CID 59362502
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid {(R)-2-dimethylcarbamoyl-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-yl]-ethyl}-amide
CID 59362522
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid {(R)-2-carbamoyl-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-yl]-ethyl}-amide
CID 59362585
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid {(R)-2-cyclopropylcarbamoyl-1-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-yl]-ethyl}-amide
CID 59362628
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid [5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-ylmethyl]-amide
CID 59362744
1-(3,4-Difluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid {carbamoyl-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-yl]-methyl}-amide
CID 59362808

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone (CID 150649623) is 1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone is CCCC(CC[C@@H]1C=CC=CN1C(=O)Cc1cccs1)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of 1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is JBPGVAGMFVRSDO-ANYOKISRSA-N. The full InChI is InChI=1S/C28H28ClFN6OS/c1-2-6-19(9-10-20-7-3-4-11-36(20)25(37)14-21-8-5-12-38-21)34-28-24(30)17-33-27(35-28)23-16-32-26-22(23)13-18(29)15-31-26/h3-5,7-8,11-13,15-17,19-20H,2,6,9-10,14H2,1H3,(H,31,32)(H,33,34,35)/t19?,20-/m0/s1.
What are the key properties of 1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone?
1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 551.09 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 150649623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).