3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

C25H32FN7O4 — CID 175903144

IUPAC3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCCc1nc(-c2cnn(C)c2CNc2nccc(OCCCF)n2)ncc1OC1CCCC(C(=O)O)C1
InChIInChI=1S/C25H32FN7O4/c1-3-19-21(37-17-7-4-6-16(12-17)24(34)35)15-28-23(31-19)18-13-30-33(2)20(18)14-29-25-27-10-8-22(32-25)36-11-5-9-26/h8,10,13,15-17H,3-7,9,11-12,14H2,1-2H3,(H,34,35)(H,27,29,32)
InChIKeyPCDQLJULPXEOTQ-UHFFFAOYSA-N
MW513.57 g/mol
LogP3.60
Rot. Bonds12

About 3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 175903144) has the molecular formula C25H32FN7O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID175903144
Molecular FormulaC25H32FN7O4
Molecular Weight513.57 g/mol
Exact Mass513.25
IUPAC Name3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCCc1nc(-c2cnn(C)c2CNc2nccc(OCCCF)n2)ncc1OC1CCCC(C(=O)O)C1
InChIInChI=1S/C25H32FN7O4/c1-3-19-21(37-17-7-4-6-16(12-17)24(34)35)15-28-23(31-19)18-13-30-33(2)20(18)14-29-25-27-10-8-22(32-25)36-11-5-9-26/h8,10,13,15-17H,3-7,9,11-12,14H2,1-2H3,(H,34,35)(H,27,29,32)
InChIKeyPCDQLJULPXEOTQ-UHFFFAOYSA-N
XLogP3.60
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (CID 175903144) is 3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is CCc1nc(-c2cnn(C)c2CNc2nccc(OCCCF)n2)ncc1OC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is PCDQLJULPXEOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O4/c1-3-19-21(37-17-7-4-6-16(12-17)24(34)35)15-28-23(31-19)18-13-30-33(2)20(18)14-29-25-27-10-8-22(32-25)36-11-5-9-26/h8,10,13,15-17H,3-7,9,11-12,14H2,1-2H3,(H,34,35)(H,27,29,32).
What are the key properties of 3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 513.57 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-2-[5-[[[4-(3-fluoropropoxy)pyrimidin-2-yl]amino]methyl]-1-methylpyrazol-4-yl]pyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 175903144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).