5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C26H33N5O2 — CID 70684808

IUPAC5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2C2=CCCC2)cc1
InChIInChI=1S/C26H33N5O2/c1-31(2)13-15-33-20-11-9-19(10-12-20)24-22(18-6-3-4-7-18)23-25(28-17-29-26(23)30-24)27-16-21-8-5-14-32-21/h6,9-12,17,21H,3-5,7-8,13-16H2,1-2H3,(H2,27,28,29,30)/t21-/m0/s1
InChIKeyUGWUZQMVZBEBRJ-NRFANRHFSA-N
MW447.58 g/mol
LogP4.72
Rot. Bonds9

About 5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 70684808) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID70684808
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2C2=CCCC2)cc1
InChIInChI=1S/C26H33N5O2/c1-31(2)13-15-33-20-11-9-19(10-12-20)24-22(18-6-3-4-7-18)23-25(28-17-29-26(23)30-24)27-16-21-8-5-14-32-21/h6,9-12,17,21H,3-5,7-8,13-16H2,1-2H3,(H2,27,28,29,30)/t21-/m0/s1
InChIKeyUGWUZQMVZBEBRJ-NRFANRHFSA-N
XLogP4.72
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 70684808) is 5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2C2=CCCC2)cc1.
What is the InChIKey of 5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UGWUZQMVZBEBRJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-31(2)13-15-33-20-11-9-19(10-12-20)24-22(18-6-3-4-7-18)23-25(28-17-29-26(23)30-24)27-16-21-8-5-14-32-21/h6,9-12,17,21H,3-5,7-8,13-16H2,1-2H3,(H2,27,28,29,30)/t21-/m0/s1.
What are the key properties of 5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 447.58 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 70684808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).