4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine

C19H24BrN11O — CID 118031514

IUPAC4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESBrc1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CNCCO5)c4)n3)CC2)nc1
InChIInChI=1S/C19H24BrN11O/c20-14-7-22-18(23-8-14)29-2-4-30(5-3-29)19-25-13-24-17(28-19)27-15-9-26-31(11-15)12-16-10-21-1-6-32-16/h7-9,11,13,16,21H,1-6,10,12H2,(H,24,25,27,28)/t16-/m0/s1
InChIKeyPGDNLWWTDUWZEN-INIZCTEOSA-N
MW502.38 g/mol
LogP0.68
Rot. Bonds6

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

4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 118031514) has the molecular formula C19H24BrN11O and a molecular weight of 502.38 g/mol. Its IUPAC name is 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
PubChem CID118031514
Molecular FormulaC19H24BrN11O
Molecular Weight502.38 g/mol
Exact Mass501.13
IUPAC Name4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESBrc1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CNCCO5)c4)n3)CC2)nc1
InChIInChI=1S/C19H24BrN11O/c20-14-7-22-18(23-8-14)29-2-4-30(5-3-29)19-25-13-24-17(28-19)27-15-9-26-31(11-15)12-16-10-21-1-6-32-16/h7-9,11,13,16,21H,1-6,10,12H2,(H,24,25,27,28)/t16-/m0/s1
InChIKeyPGDNLWWTDUWZEN-INIZCTEOSA-N
XLogP0.68
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.38
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]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-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 118031514) is 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is Brc1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CNCCO5)c4)n3)CC2)nc1.
What is the InChIKey of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
The InChIKey is PGDNLWWTDUWZEN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24BrN11O/c20-14-7-22-18(23-8-14)29-2-4-30(5-3-29)19-25-13-24-17(28-19)27-15-9-26-31(11-15)12-16-10-21-1-6-32-16/h7-9,11,13,16,21H,1-6,10,12H2,(H,24,25,27,28)/t16-/m0/s1.
What are the key properties of 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 502.38 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).