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

C27H32FN11O — CID 123466315

IUPAC4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESCc1c(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5F)cn4)CC3)n2)cnn1CC1CNCCO1
InChIInChI=1S/C27H32FN11O/c1-19-24(16-34-39(19)17-22-15-29-6-11-40-22)35-25-32-18-33-27(36-25)38-9-7-37(8-10-38)26-30-13-20(14-31-26)12-21-4-2-3-5-23(21)28/h2-5,13-14,16,18,22,29H,6-12,15,17H2,1H3,(H,32,33,35,36)
InChIKeyUQSPBSPIZRJGSG-UHFFFAOYSA-N
MW545.63 g/mol
LogP1.96
Rot. Bonds8

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

4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 123466315) has the molecular formula C27H32FN11O and a molecular weight of 545.63 g/mol. Its IUPAC name is 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
PubChem CID123466315
Molecular FormulaC27H32FN11O
Molecular Weight545.63 g/mol
Exact Mass545.28
IUPAC Name4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESCc1c(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5F)cn4)CC3)n2)cnn1CC1CNCCO1
InChIInChI=1S/C27H32FN11O/c1-19-24(16-34-39(19)17-22-15-29-6-11-40-22)35-25-32-18-33-27(36-25)38-9-7-37(8-10-38)26-30-13-20(14-31-26)12-21-4-2-3-5-23(21)28/h2-5,13-14,16,18,22,29H,6-12,15,17H2,1H3,(H,32,33,35,36)
InChIKeyUQSPBSPIZRJGSG-UHFFFAOYSA-N
XLogP1.96
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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5-[4-(Aminomethyl)-1-piperidinyl]-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
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5-(4-aminopiperidin-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11575452
1-(2-ethoxyethyl)-3-ethyl-N5-(1-methylpiperidin-4-yl)-N7-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
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1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
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1-(2-ethoxyethyl)-3-ethyl-5-(4-methylpiperazin-1-yl)-N-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 46888560
1-(2-ethoxyethyl)-3-ethyl-N7-(4-methylpyridin-2-yl)-N5-(piperidin-4-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888595
1-(2-ethoxyethyl)-3-ethyl-N5-methyl-N5-(1-methylpiperidin-4-yl)-N7-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888597

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 123466315) is 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine is Cc1c(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5F)cn4)CC3)n2)cnn1CC1CNCCO1.
What is the InChIKey of 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The InChIKey is UQSPBSPIZRJGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN11O/c1-19-24(16-34-39(19)17-22-15-29-6-11-40-22)35-25-32-18-33-27(36-25)38-9-7-37(8-10-38)26-30-13-20(14-31-26)12-21-4-2-3-5-23(21)28/h2-5,13-14,16,18,22,29H,6-12,15,17H2,1H3,(H,32,33,35,36).
What are the key properties of 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 545.63 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(2-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[5-methyl-1-(morpholin-2-ylmethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 123466315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).