7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

C27H32F3N7O — CID 123398848

IUPAC7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C[C@@H]1CC[C@@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C27H32F3N7O/c1-36(14-17-2-4-18(12-17)37-9-8-21-25(31)32-15-33-26(21)37)19-10-16(11-19)3-7-24-34-22-6-5-20(13-23(22)35-24)38-27(28,29)30/h5-6,8-9,13,15-19H,2-4,7,10-12,14H2,1H3,(H,34,35)(H2,31,32,33)/t16?,17-,18-,19?/m1/s1
InChIKeyDSHNNVKBQKTPMV-QGLXBCBXSA-N
MW527.60 g/mol
LogP5.47
Rot. Bonds8

About 7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 123398848) has the molecular formula C27H32F3N7O and a molecular weight of 527.60 g/mol. Its IUPAC name is 7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID123398848
Molecular FormulaC27H32F3N7O
Molecular Weight527.60 g/mol
Exact Mass527.26
IUPAC Name7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C[C@@H]1CC[C@@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C27H32F3N7O/c1-36(14-17-2-4-18(12-17)37-9-8-21-25(31)32-15-33-26(21)37)19-10-16(11-19)3-7-24-34-22-6-5-20(13-23(22)35-24)38-27(28,29)30/h5-6,8-9,13,15-19H,2-4,7,10-12,14H2,1H3,(H,34,35)(H2,31,32,33)/t16?,17-,18-,19?/m1/s1
InChIKeyDSHNNVKBQKTPMV-QGLXBCBXSA-N
XLogP5.47
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 123398848) is 7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is CN(C[C@@H]1CC[C@@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of 7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DSHNNVKBQKTPMV-QGLXBCBXSA-N. The full InChI is InChI=1S/C27H32F3N7O/c1-36(14-17-2-4-18(12-17)37-9-8-21-25(31)32-15-33-26(21)37)19-10-16(11-19)3-7-24-34-22-6-5-20(13-23(22)35-24)38-27(28,29)30/h5-6,8-9,13,15-19H,2-4,7,10-12,14H2,1H3,(H,34,35)(H2,31,32,33)/t16?,17-,18-,19?/m1/s1.
What are the key properties of 7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 527.60 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3R)-3-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123398848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).