4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid

C24H26FN5O4 — CID 67956847

IUPAC4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C24H26FN5O4/c1-13-19(23(31)29-16-6-8-30(9-7-16)24(32)33)21-22(28-13)20(26-12-27-21)17-10-15(25)4-5-18(17)34-11-14-2-3-14/h4-5,10,12,14,16,28H,2-3,6-9,11H2,1H3,(H,29,31)(H,32,33)
InChIKeyJWZHHZVCNAXOIP-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.73
Rot. Bonds6

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

4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 67956847) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID67956847
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C24H26FN5O4/c1-13-19(23(31)29-16-6-8-30(9-7-16)24(32)33)21-22(28-13)20(26-12-27-21)17-10-15(25)4-5-18(17)34-11-14-2-3-14/h4-5,10,12,14,16,28H,2-3,6-9,11H2,1H3,(H,29,31)(H,32,33)
InChIKeyJWZHHZVCNAXOIP-UHFFFAOYSA-N
XLogP3.73
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (CID 67956847) is 4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is Cc1[nH]c2c(-c3cc(F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is JWZHHZVCNAXOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-13-19(23(31)29-16-6-8-30(9-7-16)24(32)33)21-22(28-13)20(26-12-27-21)17-10-15(25)4-5-18(17)34-11-14-2-3-14/h4-5,10,12,14,16,28H,2-3,6-9,11H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 467.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67956847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).