N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine

C27H40Cl2N6OS — CID 143216877

IUPACN-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCN1CCN(CCCN(C)C2CCc3ccc(SN(C)C)cc3C2)CC1.O=CNc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C21H36N4S.C6H4Cl2N2O/c1-22(2)26-21-9-7-18-6-8-20(16-19(18)17-21)24(4)10-5-11-25-14-12-23(3)13-15-25;7-5-1-4(9-3-11)2-6(8)10-5/h7,9,17,20H,5-6,8,10-16H2,1-4H3;1-3H,(H,9,10,11)
InChIKeyDFPJSMSLANTXOD-UHFFFAOYSA-N
MW567.63 g/mol
LogP4.64
Rot. Bonds9

About N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine

N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 143216877) has the molecular formula C27H40Cl2N6OS and a molecular weight of 567.63 g/mol. Its IUPAC name is N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID143216877
Molecular FormulaC27H40Cl2N6OS
Molecular Weight567.63 g/mol
Exact Mass566.24
IUPAC NameN-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCN1CCN(CCCN(C)C2CCc3ccc(SN(C)C)cc3C2)CC1.O=CNc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C21H36N4S.C6H4Cl2N2O/c1-22(2)26-21-9-7-18-6-8-20(16-19(18)17-21)24(4)10-5-11-25-14-12-23(3)13-15-25;7-5-1-4(9-3-11)2-6(8)10-5/h7,9,17,20H,5-6,8,10-16H2,1-4H3;1-3H,(H,9,10,11)
InChIKeyDFPJSMSLANTXOD-UHFFFAOYSA-N
XLogP4.64
TPSA54.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine (CID 143216877) is N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine is CN1CCN(CCCN(C)C2CCc3ccc(SN(C)C)cc3C2)CC1.O=CNc1cc(Cl)nc(Cl)c1.
What is the InChIKey of N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is DFPJSMSLANTXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4S.C6H4Cl2N2O/c1-22(2)26-21-9-7-18-6-8-20(16-19(18)17-21)24(4)10-5-11-25-14-12-23(3)13-15-25;7-5-1-4(9-3-11)2-6(8)10-5/h7,9,17,20H,5-6,8,10-16H2,1-4H3;1-3H,(H,9,10,11).
What are the key properties of N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 567.63 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-pyridinyl)formamide;7-(dimethylaminosulfanyl)-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 143216877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).