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

C27H31N5O2 — CID 58603344

IUPAC6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H31N5O2/c1-32(2)14-16-34-21-12-10-20(11-13-21)25-23(19-7-4-3-5-8-19)24-26(29-18-30-27(24)31-25)28-17-22-9-6-15-33-22/h3-5,7-8,10-13,18,22H,6,9,14-17H2,1-2H3,(H2,28,29,30,31)/t22-/m0/s1
InChIKeyZCGVSDXRFDWUEC-QFIPXVFZSA-N
MW457.58 g/mol
LogP4.82
Rot. Bonds9

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

6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58603344) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58603344
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H31N5O2/c1-32(2)14-16-34-21-12-10-20(11-13-21)25-23(19-7-4-3-5-8-19)24-26(29-18-30-27(24)31-25)28-17-22-9-6-15-33-22/h3-5,7-8,10-13,18,22H,6,9,14-17H2,1-2H3,(H2,28,29,30,31)/t22-/m0/s1
InChIKeyZCGVSDXRFDWUEC-QFIPXVFZSA-N
XLogP4.82
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58603344) is 6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1.
What is the InChIKey of 6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZCGVSDXRFDWUEC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-32(2)14-16-34-21-12-10-20(11-13-21)25-23(19-7-4-3-5-8-19)24-26(29-18-30-27(24)31-25)28-17-22-9-6-15-33-22/h3-5,7-8,10-13,18,22H,6,9,14-17H2,1-2H3,(H2,28,29,30,31)/t22-/m0/s1.
What are the key properties of 6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 457.58 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58603344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).