(2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine

C34H34FN13O3 — CID 171637009

IUPAC(2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine
SMILESCn1cc(-c2cnc3c(nnn3C[C@@H]3CN(c4ncc(-c5ccc(CN6CCN(c7ccc([N+](=O)[O-])cc7F)CC6)cc5)cn4)CCO3)n2)cn1
InChIInChI=1S/C34H34FN13O3/c1-43-20-26(17-39-43)30-18-36-33-32(40-30)41-42-47(33)22-28-21-46(12-13-51-28)34-37-15-25(16-38-34)24-4-2-23(3-5-24)19-44-8-10-45(11-9-44)31-7-6-27(48(49)50)14-29(31)35/h2-7,14-18,20,28H,8-13,19,21-22H2,1H3/t28-/m0/s1
InChIKeyKWWFLTGMYCPWOX-NDEPHWFRSA-N
MW691.73 g/mol
LogP3.35
Rot. Bonds9

About (2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine

(2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine (PubChem CID 171637009) has the molecular formula C34H34FN13O3 and a molecular weight of 691.73 g/mol. Its IUPAC name is (2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine.

Molecular Properties

Compound Name(2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine
PubChem CID171637009
Molecular FormulaC34H34FN13O3
Molecular Weight691.73 g/mol
Exact Mass691.29
IUPAC Name(2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine
SMILESCn1cc(-c2cnc3c(nnn3C[C@@H]3CN(c4ncc(-c5ccc(CN6CCN(c7ccc([N+](=O)[O-])cc7F)CC6)cc5)cn4)CCO3)n2)cn1
InChIInChI=1S/C34H34FN13O3/c1-43-20-26(17-39-43)30-18-36-33-32(40-30)41-42-47(33)22-28-21-46(12-13-51-28)34-37-15-25(16-38-34)24-4-2-23(3-5-24)19-44-8-10-45(11-9-44)31-7-6-27(48(49)50)14-29(31)35/h2-7,14-18,20,28H,8-13,19,21-22H2,1H3/t28-/m0/s1
InChIKeyKWWFLTGMYCPWOX-NDEPHWFRSA-N
XLogP3.35
TPSA162.18 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.73
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine?
The IUPAC name of (2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine (CID 171637009) is (2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine.
What is the SMILES notation for (2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine?
The canonical SMILES for (2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine is Cn1cc(-c2cnc3c(nnn3C[C@@H]3CN(c4ncc(-c5ccc(CN6CCN(c7ccc([N+](=O)[O-])cc7F)CC6)cc5)cn4)CCO3)n2)cn1.
What is the InChIKey of (2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine?
The InChIKey is KWWFLTGMYCPWOX-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H34FN13O3/c1-43-20-26(17-39-43)30-18-36-33-32(40-30)41-42-47(33)22-28-21-46(12-13-51-28)34-37-15-25(16-38-34)24-4-2-23(3-5-24)19-44-8-10-45(11-9-44)31-7-6-27(48(49)50)14-29(31)35/h2-7,14-18,20,28H,8-13,19,21-22H2,1H3/t28-/m0/s1.
What are the key properties of (2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine?
(2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine has a molecular weight of 691.73 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[4-[[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholine is sourced from PubChem (CID 171637009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).