5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine

C28H31N5O — CID 10182606

IUPAC5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccccc1OCc1ccccc1)cn2C1CC(CN2CCCC2)C1
InChIInChI=1S/C28H31N5O/c29-27-26-24(23-10-4-5-11-25(23)34-18-20-8-2-1-3-9-20)17-33(28(26)31-19-30-27)22-14-21(15-22)16-32-12-6-7-13-32/h1-5,8-11,17,19,21-22H,6-7,12-16,18H2,(H2,29,30,31)
InChIKeyFIMBZSDUZDKFQX-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.31
Rot. Bonds7

About 5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 10182606) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID10182606
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccccc1OCc1ccccc1)cn2C1CC(CN2CCCC2)C1
InChIInChI=1S/C28H31N5O/c29-27-26-24(23-10-4-5-11-25(23)34-18-20-8-2-1-3-9-20)17-33(28(26)31-19-30-27)22-14-21(15-22)16-32-12-6-7-13-32/h1-5,8-11,17,19,21-22H,6-7,12-16,18H2,(H2,29,30,31)
InChIKeyFIMBZSDUZDKFQX-UHFFFAOYSA-N
XLogP5.31
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Nvp-aew541
CID 11476171
7-[trans-4-(4-Methylpiperazin-1-Yl)cyclohexyl]-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 6539952
Nvp-adw742
CID 9825149
7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 45270897
7-Cyclopentyl-5-(4-phenoxy)phenyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamine
CID 6603792
6-[(2-Benzyloxy-5-methoxy-phenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 6481089
5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 22736361
7-[3-(Azetidin-1-Ylmethyl)cyclobutyl]-5-[3-[[(2~{r})-Oxan-2-Yl]methoxy]phenyl]pyrrolo[2,3-D]pyrimidin-4-Amine
CID 67035535
5-(4-Phenoxyphenyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 9870993
7-Isopropyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597433
7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597465
2-[4-Amino-5-(4-phenoxy-phenyl)-pyrrolo[2,3-d]pyrimidin-7-yl]-cyclopentanol
CID 19597468

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 10182606) is 5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccccc1OCc1ccccc1)cn2C1CC(CN2CCCC2)C1.
What is the InChIKey of 5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FIMBZSDUZDKFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c29-27-26-24(23-10-4-5-11-25(23)34-18-20-8-2-1-3-9-20)17-33(28(26)31-19-30-27)22-14-21(15-22)16-32-12-6-7-13-32/h1-5,8-11,17,19,21-22H,6-7,12-16,18H2,(H2,29,30,31).
What are the key properties of 5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 453.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylmethoxyphenyl)-7-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 10182606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).