2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol

C28H33N5O2 — CID 91313702

IUPAC2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol
SMILESCN(C)CCOc1ccc(-c2ccccc2N(CC2CCCC2O)c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C28H33N5O2/c1-32(2)16-17-35-22-12-10-20(11-13-22)23-7-3-4-8-25(23)33(18-21-6-5-9-26(21)34)28-24-14-15-29-27(24)30-19-31-28/h3-4,7-8,10-15,19,21,26,34H,5-6,9,16-18H2,1-2H3,(H,29,30,31)
InChIKeyDABFONKPFSNIEJ-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.86
Rot. Bonds9

About 2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol

2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol (PubChem CID 91313702) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol
PubChem CID91313702
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol
SMILESCN(C)CCOc1ccc(-c2ccccc2N(CC2CCCC2O)c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C28H33N5O2/c1-32(2)16-17-35-22-12-10-20(11-13-22)23-7-3-4-8-25(23)33(18-21-6-5-9-26(21)34)28-24-14-15-29-27(24)30-19-31-28/h3-4,7-8,10-15,19,21,26,34H,5-6,9,16-18H2,1-2H3,(H,29,30,31)
InChIKeyDABFONKPFSNIEJ-UHFFFAOYSA-N
XLogP4.86
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol?
The IUPAC name of 2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol (CID 91313702) is 2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol?
The canonical SMILES for 2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol is CN(C)CCOc1ccc(-c2ccccc2N(CC2CCCC2O)c2ncnc3[nH]ccc23)cc1.
What is the InChIKey of 2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol?
The InChIKey is DABFONKPFSNIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-32(2)16-17-35-22-12-10-20(11-13-22)23-7-3-4-8-25(23)33(18-21-6-5-9-26(21)34)28-24-14-15-29-27(24)30-19-31-28/h3-4,7-8,10-15,19,21,26,34H,5-6,9,16-18H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol?
2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol has a molecular weight of 471.61 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 91313702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).