4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine

C26H30FN11O — CID 123249425

IUPAC4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESFc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(CC6CNCCO6)c5)n4)CC3)nc2)cc1
InChIInChI=1S/C26H30FN11O/c27-21-3-1-19(2-4-21)11-20-12-29-25(30-13-20)36-6-8-37(9-7-36)26-32-18-31-24(35-26)34-22-14-33-38(16-22)17-23-15-28-5-10-39-23/h1-4,12-14,16,18,23,28H,5-11,15,17H2,(H,31,32,34,35)
InChIKeyMLUXXLWMRCOBOO-UHFFFAOYSA-N
MW531.60 g/mol
LogP1.65
Rot. Bonds8

About 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine

4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 123249425) has the molecular formula C26H30FN11O and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
PubChem CID123249425
Molecular FormulaC26H30FN11O
Molecular Weight531.60 g/mol
Exact Mass531.26
IUPAC Name4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESFc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(CC6CNCCO6)c5)n4)CC3)nc2)cc1
InChIInChI=1S/C26H30FN11O/c27-21-3-1-19(2-4-21)11-20-12-29-25(30-13-20)36-6-8-37(9-7-36)26-32-18-31-24(35-26)34-22-14-33-38(16-22)17-23-15-28-5-10-39-23/h1-4,12-14,16,18,23,28H,5-11,15,17H2,(H,31,32,34,35)
InChIKeyMLUXXLWMRCOBOO-UHFFFAOYSA-N
XLogP1.65
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 123249425) is 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine is Fc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(CC6CNCCO6)c5)n4)CC3)nc2)cc1.
What is the InChIKey of 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The InChIKey is MLUXXLWMRCOBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN11O/c27-21-3-1-19(2-4-21)11-20-12-29-25(30-13-20)36-6-8-37(9-7-36)26-32-18-31-24(35-26)34-22-14-33-38(16-22)17-23-15-28-5-10-39-23/h1-4,12-14,16,18,23,28H,5-11,15,17H2,(H,31,32,34,35).
What are the key properties of 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 531.60 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 123249425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).