7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C38H41FN8O2 — CID 156730026

IUPAC7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3C2CC(CCc3ccc4ccc(N5CCC5)nc4c3)CC2F)c(OC)c1
InChIInChI=1S/C38H41FN8O2/c1-45-16-13-31(44-45)29-22-47(38-36(29)37(41-23-42-38)40-21-27-9-11-28(48-2)20-34(27)49-3)33-19-25(17-30(33)39)6-5-24-7-8-26-10-12-35(43-32(26)18-24)46-14-4-15-46/h7-13,16,18,20,22-23,25,30,33H,4-6,14-15,17,19,21H2,1-3H3,(H,40,41,42)
InChIKeyJZVRPWXBDUFWLH-UHFFFAOYSA-N
MW660.80 g/mol
LogP7.14
Rot. Bonds11

About 7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156730026) has the molecular formula C38H41FN8O2 and a molecular weight of 660.80 g/mol. Its IUPAC name is 7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156730026
Molecular FormulaC38H41FN8O2
Molecular Weight660.80 g/mol
Exact Mass660.33
IUPAC Name7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3C2CC(CCc3ccc4ccc(N5CCC5)nc4c3)CC2F)c(OC)c1
InChIInChI=1S/C38H41FN8O2/c1-45-16-13-31(44-45)29-22-47(38-36(29)37(41-23-42-38)40-21-27-9-11-28(48-2)20-34(27)49-3)33-19-25(17-30(33)39)6-5-24-7-8-26-10-12-35(43-32(26)18-24)46-14-4-15-46/h7-13,16,18,20,22-23,25,30,33H,4-6,14-15,17,19,21H2,1-3H3,(H,40,41,42)
InChIKeyJZVRPWXBDUFWLH-UHFFFAOYSA-N
XLogP7.14
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

1-Cyclopentyl-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694838
(1S,2R,4R)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]cyclopentan-1-ol
CID 156326942
US9725449, Example 187
CID 122686341
N4-(2,4-Dimethoxybenzyl)-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidine-4,5-diamine
CID 66635320
N-[(2,4-dimethoxyphenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methylpyrimidin-4-amine
CID 90180612
3-[4-[3-[(1-Cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118217339
N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[1-[6-(trifluoromethyl)pyridin-2-yl]indazol-6-yl]pyridin-2-yl]ethanamine
CID 118663655
N-[(2,4-dimethoxyphenyl)methyl]-6-[1-[6-(trifluoromethyl)pyridin-2-yl]indazol-6-yl]pyrazin-2-amine
CID 118664141
N-[(2,4-dimethoxyphenyl)methyl]-1-[5-[1-[6-(trifluoromethyl)pyridin-2-yl]indazol-6-yl]pyridin-3-yl]ethanamine
CID 118664978
3-[4-[3-Fluoro-5-[[1-(2-methylpropyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 132028726
2-[(3R)-1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 137360205
2-[1-(2,2-difluoroethyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 137360207

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 156730026) is 7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3C2CC(CCc3ccc4ccc(N5CCC5)nc4c3)CC2F)c(OC)c1.
What is the InChIKey of 7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JZVRPWXBDUFWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN8O2/c1-45-16-13-31(44-45)29-22-47(38-36(29)37(41-23-42-38)40-21-27-9-11-28(48-2)20-34(27)49-3)33-19-25(17-30(33)39)6-5-24-7-8-26-10-12-35(43-32(26)18-24)46-14-4-15-46/h7-13,16,18,20,22-23,25,30,33H,4-6,14-15,17,19,21H2,1-3H3,(H,40,41,42).
What are the key properties of 7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 660.80 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[2-(azetidin-1-yl)quinolin-7-yl]ethyl]-2-fluorocyclopentyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156730026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).