2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid

C25H25N5O3 — CID 18792906

IUPAC2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid
SMILESNc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCN(CC(=O)O)C1
InChIInChI=1S/C25H25N5O3/c26-24-23-21(18-7-4-8-20(11-18)33-15-17-5-2-1-3-6-17)13-30(25(23)28-16-27-24)19-9-10-29(12-19)14-22(31)32/h1-8,11,13,16,19H,9-10,12,14-15H2,(H,31,32)(H2,26,27,28)
InChIKeyBKNDGCJBCUUZMN-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.59
Rot. Bonds7

About 2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid

2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 18792906) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid
PubChem CID18792906
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid
SMILESNc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCN(CC(=O)O)C1
InChIInChI=1S/C25H25N5O3/c26-24-23-21(18-7-4-8-20(11-18)33-15-17-5-2-1-3-6-17)13-30(25(23)28-16-27-24)19-9-10-29(12-19)14-22(31)32/h1-8,11,13,16,19H,9-10,12,14-15H2,(H,31,32)(H2,26,27,28)
InChIKeyBKNDGCJBCUUZMN-UHFFFAOYSA-N
XLogP3.59
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-benzylurea
CID 10098965
7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10366034
(2R)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67238558
(2S)-1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237500
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 67237502
7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 174472431
N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide
CID 10142989
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 67237458
[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 86667204
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 67238184
3-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 18792861

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid (CID 18792906) is 2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid is Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCN(CC(=O)O)C1.
What is the InChIKey of 2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid?
The InChIKey is BKNDGCJBCUUZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c26-24-23-21(18-7-4-8-20(11-18)33-15-17-5-2-1-3-6-17)13-30(25(23)28-16-27-24)19-9-10-29(12-19)14-22(31)32/h1-8,11,13,16,19H,9-10,12,14-15H2,(H,31,32)(H2,26,27,28).
What are the key properties of 2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid?
2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 443.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 18792906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).