2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine

C19H21ClFN5 — CID 138646725

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine
SMILESCC1(C)CCCC[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H21ClFN5/c1-19(2)6-4-3-5-15(19)25-18-14(21)10-24-17(26-18)13-9-23-16-12(13)7-11(20)8-22-16/h7-10,15H,3-6H2,1-2H3,(H,22,23)(H,24,25,26)/t15-/m1/s1
InChIKeyBIZLKNFGVHMFGZ-OAHLLOKOSA-N
MW373.86 g/mol
LogP5.19
Rot. Bonds3

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine (PubChem CID 138646725) has the molecular formula C19H21ClFN5 and a molecular weight of 373.86 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine
PubChem CID138646725
Molecular FormulaC19H21ClFN5
Molecular Weight373.86 g/mol
Exact Mass373.15
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine
SMILESCC1(C)CCCC[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H21ClFN5/c1-19(2)6-4-3-5-15(19)25-18-14(21)10-24-17(26-18)13-9-23-16-12(13)7-11(20)8-22-16/h7-10,15H,3-6H2,1-2H3,(H,22,23)(H,24,25,26)/t15-/m1/s1
InChIKeyBIZLKNFGVHMFGZ-OAHLLOKOSA-N
XLogP5.19
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine with MolForge

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Related Compounds

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
CID 131731866
cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 122518588
N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 129030619
cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 67285707
cis-(1S,2S)-2-[[5-fluoro-2-(5-iodo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 70821959
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrimidin-4-amine
CID 122518647
methyl 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67285014
3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
CID 67290515
(4S)-4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidine-2,3,6-trione
CID 174980814
trans-(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-dimethoxyphosphorylcyclohexan-1-ol
CID 88589891
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen
CID 161112624
cis-(1S,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90384014

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine (CID 138646725) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine is CC1(C)CCCC[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine?
The InChIKey is BIZLKNFGVHMFGZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21ClFN5/c1-19(2)6-4-3-5-15(19)25-18-14(21)10-24-17(26-18)13-9-23-16-12(13)7-11(20)8-22-16/h7-10,15H,3-6H2,1-2H3,(H,22,23)(H,24,25,26)/t15-/m1/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine has a molecular weight of 373.86 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 138646725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).