2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid

C30H36N6O3S — CID 70869937

IUPAC2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1CCC(C)N1Cc1ccc(NC(=C2CC2)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(C(=O)O)c1
InChIInChI=1S/C30H36N6O3S/c1-19-4-5-20(2)36(19)17-21-6-9-25(24(16-21)28(37)38)33-27(22-7-8-22)26-18-40-30(34-26)35-14-10-23(11-15-35)39-29-31-12-3-13-32-29/h3,6,9,12-13,16,18-20,23,33H,4-5,7-8,10-11,14-15,17H2,1-2H3,(H,37,38)
InChIKeyFJHIIJLABPZYGX-UHFFFAOYSA-N
MW560.72 g/mol
LogP5.67
Rot. Bonds9

About 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid

2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 70869937) has the molecular formula C30H36N6O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID70869937
Molecular FormulaC30H36N6O3S
Molecular Weight560.72 g/mol
Exact Mass560.26
IUPAC Name2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCC1CCC(C)N1Cc1ccc(NC(=C2CC2)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(C(=O)O)c1
InChIInChI=1S/C30H36N6O3S/c1-19-4-5-20(2)36(19)17-21-6-9-25(24(16-21)28(37)38)33-27(22-7-8-22)26-18-40-30(34-26)35-14-10-23(11-15-35)39-29-31-12-3-13-32-29/h3,6,9,12-13,16,18-20,23,33H,4-5,7-8,10-11,14-15,17H2,1-2H3,(H,37,38)
InChIKeyFJHIIJLABPZYGX-UHFFFAOYSA-N
XLogP5.67
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid (CID 70869937) is 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid is CC1CCC(C)N1Cc1ccc(NC(=C2CC2)c2csc(N3CCC(Oc4ncccn4)CC3)n2)c(C(=O)O)c1.
What is the InChIKey of 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is FJHIIJLABPZYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3S/c1-19-4-5-20(2)36(19)17-21-6-9-25(24(16-21)28(37)38)33-27(22-7-8-22)26-18-40-30(34-26)35-14-10-23(11-15-35)39-29-31-12-3-13-32-29/h3,6,9,12-13,16,18-20,23,33H,4-5,7-8,10-11,14-15,17H2,1-2H3,(H,37,38).
What are the key properties of 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid?
2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 560.72 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropylidene-[2-(4-pyrimidin-2-yloxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]amino]-5-[(2,5-dimethylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 70869937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).