trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol

C28H33N5O2 — CID 58603337

IUPACtrans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
SMILESCN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@H]4CCC[C@H]4O)c3c2-c2ccccc2)cc1
InChIInChI=1S/C28H33N5O2/c1-33(2)15-16-35-22-13-11-20(12-14-22)26-24(19-7-4-3-5-8-19)25-27(30-18-31-28(25)32-26)29-17-21-9-6-10-23(21)34/h3-5,7-8,11-14,18,21,23,34H,6,9-10,15-17H2,1-2H3,(H2,29,30,31,32)/t21-,23-/m1/s1
InChIKeyNZNPFJXXZSFJKB-FYYLOGMGSA-N
MW471.61 g/mol
LogP4.81
Rot. Bonds9

About trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol

trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol (PubChem CID 58603337) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
PubChem CID58603337
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Nametrans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
SMILESCN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@H]4CCC[C@H]4O)c3c2-c2ccccc2)cc1
InChIInChI=1S/C28H33N5O2/c1-33(2)15-16-35-22-13-11-20(12-14-22)26-24(19-7-4-3-5-8-19)25-27(30-18-31-28(25)32-26)29-17-21-9-6-10-23(21)34/h3-5,7-8,11-14,18,21,23,34H,6,9-10,15-17H2,1-2H3,(H2,29,30,31,32)/t21-,23-/m1/s1
InChIKeyNZNPFJXXZSFJKB-FYYLOGMGSA-N
XLogP4.81
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol (CID 58603337) is trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol is CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@H]4CCC[C@H]4O)c3c2-c2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol?
The InChIKey is NZNPFJXXZSFJKB-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-33(2)15-16-35-22-13-11-20(12-14-22)26-24(19-7-4-3-5-8-19)25-27(30-18-31-28(25)32-26)29-17-21-9-6-10-23(21)34/h3-5,7-8,11-14,18,21,23,34H,6,9-10,15-17H2,1-2H3,(H2,29,30,31,32)/t21-,23-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol?
trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol has a molecular weight of 471.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 58603337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).