(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid

C24H26FN5O5 — CID 67955599

IUPAC(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)O)C4)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C24H26FN5O5/c1-12-19(23(31)29-14-5-6-30(9-14)24(32)33)21-22(28-12)20(26-11-27-21)15-7-18(34-2)16(25)8-17(15)35-10-13-3-4-13/h7-8,11,13-14,28H,3-6,9-10H2,1-2H3,(H,29,31)(H,32,33)/t14-/m1/s1
InChIKeyJQCLRPWXVSDPLT-CQSZACIVSA-N
MW483.50 g/mol
LogP3.35
Rot. Bonds7

About (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 67955599) has the molecular formula C24H26FN5O5 and a molecular weight of 483.50 g/mol. Its IUPAC name is (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID67955599
Molecular FormulaC24H26FN5O5
Molecular Weight483.50 g/mol
Exact Mass483.19
IUPAC Name(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)O)C4)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C24H26FN5O5/c1-12-19(23(31)29-14-5-6-30(9-14)24(32)33)21-22(28-12)20(26-11-27-21)15-7-18(34-2)16(25)8-17(15)35-10-13-3-4-13/h7-8,11,13-14,28H,3-6,9-10H2,1-2H3,(H,29,31)(H,32,33)/t14-/m1/s1
InChIKeyJQCLRPWXVSDPLT-CQSZACIVSA-N
XLogP3.35
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 67955599) is (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid is COc1cc(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)O)C4)c(C)[nH]c23)c(OCC2CC2)cc1F.
What is the InChIKey of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is JQCLRPWXVSDPLT-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26FN5O5/c1-12-19(23(31)29-14-5-6-30(9-14)24(32)33)21-22(28-12)20(26-11-27-21)15-7-18(34-2)16(25)8-17(15)35-10-13-3-4-13/h7-8,11,13-14,28H,3-6,9-10H2,1-2H3,(H,29,31)(H,32,33)/t14-/m1/s1.
What are the key properties of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 483.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67955599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).