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

C22H27ClFN5 — CID 126687185

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine
SMILESCC(CCC1CCC1(C)C)CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C22H27ClFN5/c1-13(4-5-14-6-7-22(14,2)3)9-25-21-18(24)12-28-20(29-21)17-11-27-19-16(17)8-15(23)10-26-19/h8,10-14H,4-7,9H2,1-3H3,(H,26,27)(H,25,28,29)
InChIKeyXUNNEQAVQYOVKY-UHFFFAOYSA-N
MW415.94 g/mol
LogP6.08
Rot. Bonds7

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

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine (PubChem CID 126687185) has the molecular formula C22H27ClFN5 and a molecular weight of 415.94 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine
PubChem CID126687185
Molecular FormulaC22H27ClFN5
Molecular Weight415.94 g/mol
Exact Mass415.19
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine
SMILESCC(CCC1CCC1(C)C)CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C22H27ClFN5/c1-13(4-5-14-6-7-22(14,2)3)9-25-21-18(24)12-28-20(29-21)17-11-27-19-16(17)8-15(23)10-26-19/h8,10-14H,4-7,9H2,1-3H3,(H,26,27)(H,25,28,29)
InChIKeyXUNNEQAVQYOVKY-UHFFFAOYSA-N
XLogP6.08
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1R)-2,2-dimethylcyclohexyl]-5-fluoropyrimidin-4-amine
CID 138646725
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethanol;ethane;2-methylpropane
CID 144524167
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen
CID 159172860
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen
CID 161112624
(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
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(4-methylmorpholin-3-yl)methyl]pyrimidin-4-amine
CID 126685906
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
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
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
CID 131731866
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-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanol
CID 67285971
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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine (CID 126687185) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine is CC(CCC1CCC1(C)C)CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine?
The InChIKey is XUNNEQAVQYOVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN5/c1-13(4-5-14-6-7-22(14,2)3)9-25-21-18(24)12-28-20(29-21)17-11-27-19-16(17)8-15(23)10-26-19/h8,10-14H,4-7,9H2,1-3H3,(H,26,27)(H,25,28,29).
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine has a molecular weight of 415.94 g/mol, XLogP of 6.08, 7 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-[4-(2,2-dimethylcyclobutyl)-2-methylbutyl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 126687185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).