2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen

C19H25ClFN5 — CID 161112624

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C1CCCCC1.[H][H].[H][H]
InChIInChI=1S/C19H21ClFN5.2H2/c1-11(12-5-3-2-4-6-12)25-19-16(21)10-24-18(26-19)15-9-23-17-14(15)7-13(20)8-22-17;;/h7-12H,2-6H2,1H3,(H,22,23)(H,24,25,26);2*1H/t11-;;/m0../s1
InChIKeyUJWXMIWTBBJDAQ-IDMXKUIJSA-N
MW377.90 g/mol
LogP5.69
Rot. Bonds4

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen (PubChem CID 161112624) has the molecular formula C19H25ClFN5 and a molecular weight of 377.90 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen
PubChem CID161112624
Molecular FormulaC19H25ClFN5
Molecular Weight377.90 g/mol
Exact Mass377.18
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C1CCCCC1.[H][H].[H][H]
InChIInChI=1S/C19H21ClFN5.2H2/c1-11(12-5-3-2-4-6-12)25-19-16(21)10-24-18(26-19)15-9-23-17-14(15)7-13(20)8-22-17;;/h7-12H,2-6H2,1H3,(H,22,23)(H,24,25,26);2*1H/t11-;;/m0../s1
InChIKeyUJWXMIWTBBJDAQ-IDMXKUIJSA-N
XLogP5.69
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.90
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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
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
N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 129030619
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)-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)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen
CID 161374382
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
amino-[4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]azepan-1-yl]methanol
CID 126686607
methyl 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67285014
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
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-morpholin-4-ylpropan-1-one
CID 122518668
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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen (CID 161112624) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen is C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C1CCCCC1.[H][H].[H][H].
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen?
The InChIKey is UJWXMIWTBBJDAQ-IDMXKUIJSA-N. The full InChI is InChI=1S/C19H21ClFN5.2H2/c1-11(12-5-3-2-4-6-12)25-19-16(21)10-24-18(26-19)15-9-23-17-14(15)7-13(20)8-22-17;;/h7-12H,2-6H2,1H3,(H,22,23)(H,24,25,26);2*1H/t11-;;/m0../s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen has a molecular weight of 377.90 g/mol, XLogP of 5.69, 4 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-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 161112624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).