3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

C35H29FN4O5 — CID 53233689

IUPAC3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1
InChIInChI=1S/C35H29FN4O5/c1-21-6-8-26(29(36)16-21)32-28(23-7-9-30-31(18-23)45-15-14-44-30)20-37-33(38-32)34(41)40-12-10-39(11-13-40)24-17-22-4-2-3-5-25(22)27(19-24)35(42)43/h2-9,16-20H,10-15H2,1H3,(H,42,43)
InChIKeyMAZYNSFCRNJVOU-UHFFFAOYSA-N
MW604.64 g/mol
LogP5.84
Rot. Bonds5

About 3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 53233689) has the molecular formula C35H29FN4O5 and a molecular weight of 604.64 g/mol. Its IUPAC name is 3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID53233689
Molecular FormulaC35H29FN4O5
Molecular Weight604.64 g/mol
Exact Mass604.21
IUPAC Name3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1
InChIInChI=1S/C35H29FN4O5/c1-21-6-8-26(29(36)16-21)32-28(23-7-9-30-31(18-23)45-15-14-44-30)20-37-33(38-32)34(41)40-12-10-39(11-13-40)24-17-22-4-2-3-5-25(22)27(19-24)35(42)43/h2-9,16-20H,10-15H2,1H3,(H,42,43)
InChIKeyMAZYNSFCRNJVOU-UHFFFAOYSA-N
XLogP5.84
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 53233689) is 3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1.
What is the InChIKey of 3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is MAZYNSFCRNJVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN4O5/c1-21-6-8-26(29(36)16-21)32-28(23-7-9-30-31(18-23)45-15-14-44-30)20-37-33(38-32)34(41)40-12-10-39(11-13-40)24-17-22-4-2-3-5-25(22)27(19-24)35(42)43/h2-9,16-20H,10-15H2,1H3,(H,42,43).
What are the key properties of 3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 604.64 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 53233689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).