2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane

C27H40ClFN7O2PS2 — CID 170725059

IUPAC2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane
SMILESCCC.CS.[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1NCCN(C)CCOPO
InChIInChI=1S/C23H28ClFN7O2PS.C3H8.CH4S/c1-14(26)20-21(27)29-22(30-23(20)28-9-10-32(2)11-12-34-35-33)15-3-6-17(7-4-15)31-36-19-13-16(24)5-8-18(19)25;1-3-2;1-2/h3-8,13,26,31,33,35H,9-12H2,1-2H3,(H3,27,28,29,30);3H2,1-2H3;2H,1H3/b26-14+;;
InChIKeyZYLSASREOHARMX-AHSVGKDMSA-N
MW644.22 g/mol
LogP6.85
Rot. Bonds13

About 2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane

2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane (PubChem CID 170725059) has the molecular formula C27H40ClFN7O2PS2 and a molecular weight of 644.22 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane.

Molecular Properties

Compound Name2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane
PubChem CID170725059
Molecular FormulaC27H40ClFN7O2PS2
Molecular Weight644.22 g/mol
Exact Mass643.21
IUPAC Name2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane
SMILESCCC.CS.[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1NCCN(C)CCOPO
InChIInChI=1S/C23H28ClFN7O2PS.C3H8.CH4S/c1-14(26)20-21(27)29-22(30-23(20)28-9-10-32(2)11-12-34-35-33)15-3-6-17(7-4-15)31-36-19-13-16(24)5-8-18(19)25;1-3-2;1-2/h3-8,13,26,31,33,35H,9-12H2,1-2H3,(H3,27,28,29,30);3H2,1-2H3;2H,1H3/b26-14+;;
InChIKeyZYLSASREOHARMX-AHSVGKDMSA-N
XLogP6.85
TPSA132.41 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500644.22
LogP ≤ 56.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane with MolForge

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Related Compounds

N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide
CID 170725009
2-[4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine
CID 164580794
2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylazepan-4-yl)oxypyrimidin-4-amine;2-[4-[(2,5-difluorophenyl)sulfanylamino]-3-methoxyphenyl]-4-N-[2-(dimethylamino)ethyl]-5-ethanimidoylpyrimidine-4,6-diamine;ethane
CID 170724890
2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-propan-2-ylpiperidin-4-yl)oxypyrimidin-4-amine
CID 164580778
2-[3-chloro-4-[(2,5-difluorophenyl)sulfanylamino]phenyl]-5-ethanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine
CID 170725047
N-(4-chlorophenyl)-N'-methyl-N'-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 81067873
2-[2-[[6-[4-[(4-methoxy-2-pyridinyl)sulfanylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl-methylamino]ethanol
CID 170724965
N-(3-chlorophenyl)-N'-methyl-N'-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 81067875
5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 164581043
7-chloro-2-(4-fluorophenyl)quinazolin-4-amine
CID 61026323
4-N-(6-chloro-3-pyridinyl)-6-ethanimidoyl-2-(4-fluorophenyl)-5-N-methylpyrimidine-4,5-diamine
CID 143258634
N-(4-chlorophenyl)-N'-methyl-N'-(3-methylbutyl)ethane-1,2-diamine
CID 55088831

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane?
The IUPAC name of 2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane (CID 170725059) is 2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane.
What is the SMILES notation for 2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane?
The canonical SMILES for 2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane is CCC.CS.[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1NCCN(C)CCOPO.
What is the InChIKey of 2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane?
The InChIKey is ZYLSASREOHARMX-AHSVGKDMSA-N. The full InChI is InChI=1S/C23H28ClFN7O2PS.C3H8.CH4S/c1-14(26)20-21(27)29-22(30-23(20)28-9-10-32(2)11-12-34-35-33)15-3-6-17(7-4-15)31-36-19-13-16(24)5-8-18(19)25;1-3-2;1-2/h3-8,13,26,31,33,35H,9-12H2,1-2H3,(H3,27,28,29,30);3H2,1-2H3;2H,1H3/b26-14+;;.
What are the key properties of 2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane?
2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane has a molecular weight of 644.22 g/mol, XLogP of 6.85, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl-methylamino]ethoxyphosphinous acid;methanethiol;propane is sourced from PubChem (CID 170725059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).