2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen

C21H21ClFN5 — CID 158496185

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen
SMILESFc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCc2ccccc21.[H][H].[H][H]
InChIInChI=1S/C21H17ClFN5.2H2/c22-13-8-15-16(10-25-19(15)24-9-13)20-26-11-17(23)21(28-20)27-18-7-3-5-12-4-1-2-6-14(12)18;;/h1-2,4,6,8-11,18H,3,5,7H2,(H,24,25)(H,26,27,28);2*1H
InChIKeyHJHZGFUUCYAEFZ-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.79
Rot. Bonds3

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen (PubChem CID 158496185) has the molecular formula C21H21ClFN5 and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen
PubChem CID158496185
Molecular FormulaC21H21ClFN5
Molecular Weight397.89 g/mol
Exact Mass397.15
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen
SMILESFc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCc2ccccc21.[H][H].[H][H]
InChIInChI=1S/C21H17ClFN5.2H2/c22-13-8-15-16(10-25-19(15)24-9-13)20-26-11-17(23)21(28-20)27-18-7-3-5-12-4-1-2-6-14(12)18;;/h1-2,4,6,8-11,18H,3,5,7H2,(H,24,25)(H,26,27,28);2*1H
InChIKeyHJHZGFUUCYAEFZ-UHFFFAOYSA-N
XLogP5.79
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen with MolForge

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Related Compounds

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
2-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-phenylethanone
CID 160987083
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen
CID 161112624
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine
CID 138646725
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
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine;molecular hydrogen
CID 161317069
(3R,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 126687142
methyl 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67285014
amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol
CID 126686607
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
methyl (2R,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 121353584
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]pyrimidin-4-amine
CID 122518670

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen (CID 158496185) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen is Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCc2ccccc21.[H][H].[H][H].
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen?
The InChIKey is HJHZGFUUCYAEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5.2H2/c22-13-8-15-16(10-25-19(15)24-9-13)20-26-11-17(23)21(28-20)27-18-7-3-5-12-4-1-2-6-14(12)18;;/h1-2,4,6,8-11,18H,3,5,7H2,(H,24,25)(H,26,27,28);2*1H.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen has a molecular weight of 397.89 g/mol, XLogP of 5.79, 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)-5-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 158496185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).