[6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine

C27H27ClF4N8 — CID 170553881

IUPAC[6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine
SMILESCC[C@@H]1CN(c2nc(NN)nc3ccc(Cl)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H27ClF4N8/c1-3-19-14-39(25-23-20(10-11-22(28)36-23)35-26(37-25)38-33)15(2)13-40(19)24(16-4-7-18(29)8-5-16)21-9-6-17(12-34-21)27(30,31)32/h4-12,15,19,24H,3,13-14,33H2,1-2H3,(H,35,37,38)/t15-,19+,24?/m0/s1
InChIKeyJWEBPQSHOKBNKM-PKEARPMDSA-N
MW575.01 g/mol
LogP5.60
Rot. Bonds6

About [6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine

[6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine (PubChem CID 170553881) has the molecular formula C27H27ClF4N8 and a molecular weight of 575.01 g/mol. Its IUPAC name is [6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine.

Molecular Properties

Compound Name[6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine
PubChem CID170553881
Molecular FormulaC27H27ClF4N8
Molecular Weight575.01 g/mol
Exact Mass574.20
IUPAC Name[6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine
SMILESCC[C@@H]1CN(c2nc(NN)nc3ccc(Cl)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H27ClF4N8/c1-3-19-14-39(25-23-20(10-11-22(28)36-23)35-26(37-25)38-33)15(2)13-40(19)24(16-4-7-18(29)8-5-16)21-9-6-17(12-34-21)27(30,31)32/h4-12,15,19,24H,3,13-14,33H2,1-2H3,(H,35,37,38)/t15-,19+,24?/m0/s1
InChIKeyJWEBPQSHOKBNKM-PKEARPMDSA-N
XLogP5.60
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.01
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]pteridin-2-yl]hydrazine
CID 171048498
8-[(2S,5S)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146465951
8-[(2S,5R)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466022
4-[(5R)-4-[2-amino-1-(4-fluorophenyl)prop-2-enyl]-2,5-diethylpiperazin-1-yl]-6-chloro-1H-pyrido[3,2-d]pyrimidin-2-one
CID 156645196
6-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-2-chloro-7H-purine
CID 170433630
4-[(2S,5R)-4-[[6-(difluoromethyl)-2-pyridinyl]-(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 156627966
1-(4-fluorophenyl)-N-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]methanamine
CID 105087924
6-chloro-4-[(2S,5R)-5-(2-hydroxyethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 156628109
2-[6-[4-[bis(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-hydrazinylpurin-9-yl]-N,N-dimethylethanamine
CID 177060998
2-[4-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-5-ethyl-2-methylpiperazin-1-yl]-2-deuterio-[1,2,4]triazolo[3,4-b]purin-1-yl]-N,N-dimethylethanamine
CID 170533779
4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
CID 156628073
8-[(3R)-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146529490

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine?
The IUPAC name of [6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine (CID 170553881) is [6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine.
What is the SMILES notation for [6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine?
The canonical SMILES for [6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine is CC[C@@H]1CN(c2nc(NN)nc3ccc(Cl)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine?
The InChIKey is JWEBPQSHOKBNKM-PKEARPMDSA-N. The full InChI is InChI=1S/C27H27ClF4N8/c1-3-19-14-39(25-23-20(10-11-22(28)36-23)35-26(37-25)38-33)15(2)13-40(19)24(16-4-7-18(29)8-5-16)21-9-6-17(12-34-21)27(30,31)32/h4-12,15,19,24H,3,13-14,33H2,1-2H3,(H,35,37,38)/t15-,19+,24?/m0/s1.
What are the key properties of [6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine?
[6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine has a molecular weight of 575.01 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[(2S,5R)-5-ethyl-4-[(4-fluorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperazin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]hydrazine is sourced from PubChem (CID 170553881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).