(3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid

C29H31N5O5 — CID 174320108

IUPAC(3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
SMILES[H]/N=C(\C(=O)O)[C@@H](CCn1cc(-c2ccc(OCc3ccccc3)cc2)c2c(N)ncnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31N5O5/c1-29(2,3)39-28(37)21(24(30)27(35)36)13-14-34-15-22(23-25(31)32-17-33-26(23)34)19-9-11-20(12-10-19)38-16-18-7-5-4-6-8-18/h4-12,15,17,21,30H,13-14,16H2,1-3H3,(H,35,36)(H2,31,32,33)/b30-24-/t21-/m1/s1
InChIKeyUVFNEHPBPBQSIU-PLHZELPKSA-N
MW529.60 g/mol
LogP4.71
Rot. Bonds10

About (3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid

(3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid (PubChem CID 174320108) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is (3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
PubChem CID174320108
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Name(3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
SMILES[H]/N=C(\C(=O)O)[C@@H](CCn1cc(-c2ccc(OCc3ccccc3)cc2)c2c(N)ncnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31N5O5/c1-29(2,3)39-28(37)21(24(30)27(35)36)13-14-34-15-22(23-25(31)32-17-33-26(23)34)19-9-11-20(12-10-19)38-16-18-7-5-4-6-8-18/h4-12,15,17,21,30H,13-14,16H2,1-3H3,(H,35,36)(H2,31,32,33)/b30-24-/t21-/m1/s1
InChIKeyUVFNEHPBPBQSIU-PLHZELPKSA-N
XLogP4.71
TPSA153.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid with MolForge

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Related Compounds

[4-[2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]piperazin-1-yl] tert-butyl carbonate
CID 57165586
5-phenyl-7-(2-phenylmethoxyethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 11646472
1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 52942202
5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119843
tert-butyl 2-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 156877045
1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate
CID 174380677
7-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 57308498
methyl 4-[4-amino-7-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
CID 134551047
[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate
CID 155108832
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2,3-dihydroxypropyl)acetamide
CID 22736196
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[bis(2-aminoethyl)amino]ethyl]propanamide
CID 70208372

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
The IUPAC name of (3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid (CID 174320108) is (3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid.
What is the SMILES notation for (3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
The canonical SMILES for (3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid is [H]/N=C(\C(=O)O)[C@@H](CCn1cc(-c2ccc(OCc3ccccc3)cc2)c2c(N)ncnc21)C(=O)OC(C)(C)C.
What is the InChIKey of (3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
The InChIKey is UVFNEHPBPBQSIU-PLHZELPKSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-29(2,3)39-28(37)21(24(30)27(35)36)13-14-34-15-22(23-25(31)32-17-33-26(23)34)19-9-11-20(12-10-19)38-16-18-7-5-4-6-8-18/h4-12,15,17,21,30H,13-14,16H2,1-3H3,(H,35,36)(H2,31,32,33)/b30-24-/t21-/m1/s1.
What are the key properties of (3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid?
(3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid has a molecular weight of 529.60 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid is sourced from PubChem (CID 174320108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).