5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

C32H41F2N7O2S — CID 145187660

IUPAC5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESC/C(N)=C(\c1cnc2c3c(NCC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1)N(C)N
InChIInChI=1S/C32H41F2N7O2S/c1-19(2)16-38-31-26-27-24(15-23(17-37-27)28(20(3)35)40(4)36)41(30(26)25(18-39-31)44(5,42)43)29(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h6-10,15,17-19,22,29H,11-14,16,35-36H2,1-5H3,(H,38,39)/b28-20-
InChIKeyUJFBLHDXYNXZLU-RRAHZORUSA-N
MW625.79 g/mol
LogP5.92
Rot. Bonds9

About 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 145187660) has the molecular formula C32H41F2N7O2S and a molecular weight of 625.79 g/mol. Its IUPAC name is 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.

Molecular Properties

Compound Name5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID145187660
Molecular FormulaC32H41F2N7O2S
Molecular Weight625.79 g/mol
Exact Mass625.30
IUPAC Name5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESC/C(N)=C(\c1cnc2c3c(NCC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1)N(C)N
InChIInChI=1S/C32H41F2N7O2S/c1-19(2)16-38-31-26-27-24(15-23(17-37-27)28(20(3)35)40(4)36)41(30(26)25(18-39-31)44(5,42)43)29(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h6-10,15,17-19,22,29H,11-14,16,35-36H2,1-5H3,(H,38,39)/b28-20-
InChIKeyUJFBLHDXYNXZLU-RRAHZORUSA-N
XLogP5.92
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The IUPAC name of 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 145187660) is 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.
What is the SMILES notation for 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The canonical SMILES for 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is C/C(N)=C(\c1cnc2c3c(NCC(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1)N(C)N.
What is the InChIKey of 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is UJFBLHDXYNXZLU-RRAHZORUSA-N. The full InChI is InChI=1S/C32H41F2N7O2S/c1-19(2)16-38-31-26-27-24(15-23(17-37-27)28(20(3)35)40(4)36)41(30(26)25(18-39-31)44(5,42)43)29(21-9-7-6-8-10-21)22-11-13-32(33,34)14-12-22/h6-10,15,17-19,22,29H,11-14,16,35-36H2,1-5H3,(H,38,39)/b28-20-.
What are the key properties of 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine has a molecular weight of 625.79 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-(2-methylpropyl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is sourced from PubChem (CID 145187660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).