N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H31F2N7O — CID 168773260

IUPACN-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCC(Oc2cnc3ccc(-c4c[nH]c5nc(NCC6CCC(F)(F)CC6)ncc45)cc3n2)CC1
InChIInChI=1S/C27H31F2N7O/c1-36-10-6-19(7-11-36)37-24-16-30-22-3-2-18(12-23(22)34-24)20-14-31-25-21(20)15-33-26(35-25)32-13-17-4-8-27(28,29)9-5-17/h2-3,12,14-17,19H,4-11,13H2,1H3,(H2,31,32,33,35)
InChIKeyBEJPFXXXCACMJC-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.28
Rot. Bonds6

About N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168773260) has the molecular formula C27H31F2N7O and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168773260
Molecular FormulaC27H31F2N7O
Molecular Weight507.59 g/mol
Exact Mass507.26
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCC(Oc2cnc3ccc(-c4c[nH]c5nc(NCC6CCC(F)(F)CC6)ncc45)cc3n2)CC1
InChIInChI=1S/C27H31F2N7O/c1-36-10-6-19(7-11-36)37-24-16-30-22-3-2-18(12-23(22)34-24)20-14-31-25-21(20)15-33-26(35-25)32-13-17-4-8-27(28,29)9-5-17/h2-3,12,14-17,19H,4-11,13H2,1H3,(H2,31,32,33,35)
InChIKeyBEJPFXXXCACMJC-UHFFFAOYSA-N
XLogP5.28
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline
CID 168773683
N-[(1-methylpiperidin-4-yl)methyl]-5-pyrazolo[1,5-a]pyridin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773418
N-[(4,4-difluorocyclohexyl)methyl]-5-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773196
N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772246
5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-N-[(1-methylpiperidin-4-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773625
7-bromo-2-(1-methylpiperidin-4-yl)oxyquinoxaline
CID 67476097
5-(3-ethylbenzotriazol-5-yl)-N-[(1-fluorocyclobutyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168774235
N-(4,4-difluorocyclohexyl)-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773223
N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773186
5-(3-methylbenzotriazol-5-yl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773982
N-(2,2-dimethylpropyl)-5-[7-fluoro-2-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773323
1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone
CID 168773965

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168773260) is N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCC(Oc2cnc3ccc(-c4c[nH]c5nc(NCC6CCC(F)(F)CC6)ncc45)cc3n2)CC1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is BEJPFXXXCACMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O/c1-36-10-6-19(7-11-36)37-24-16-30-22-3-2-18(12-23(22)34-24)20-14-31-25-21(20)15-33-26(35-25)32-13-17-4-8-27(28,29)9-5-17/h2-3,12,14-17,19H,4-11,13H2,1H3,(H2,31,32,33,35).
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 507.59 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-5-[3-(1-methylpiperidin-4-yl)oxyquinoxalin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168773260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).