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

C32H41F2N7O2S — CID 145187611

IUPAC5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-methyl-10-methylsulfonyl-N-propan-2-yl-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(N(C)C(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1)N(C)N
InChIInChI=1S/C32H41F2N7O2S/c1-19(2)39(4)31-26-27-24(16-23(17-37-27)28(20(3)35)40(5)36)41(30(26)25(18-38-31)44(6,42)43)29(21-10-8-7-9-11-21)22-12-14-32(33,34)15-13-22/h7-11,16-19,22,29H,12-15,35-36H2,1-6H3/b28-20-
InChIKeyOHEOWEMKNPKNCK-RRAHZORUSA-N
MW625.79 g/mol
LogP5.70
Rot. Bonds8

About 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-methyl-10-methylsulfonyl-N-propan-2-yl-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-methyl-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 145187611) 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-methyl-10-methylsulfonyl-N-propan-2-yl-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-methyl-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID145187611
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-methyl-10-methylsulfonyl-N-propan-2-yl-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(N(C)C(C)C)ncc(S(C)(=O)=O)c3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1)N(C)N
InChIInChI=1S/C32H41F2N7O2S/c1-19(2)39(4)31-26-27-24(16-23(17-37-27)28(20(3)35)40(5)36)41(30(26)25(18-38-31)44(6,42)43)29(21-10-8-7-9-11-21)22-12-14-32(33,34)15-13-22/h7-11,16-19,22,29H,12-15,35-36H2,1-6H3/b28-20-
InChIKeyOHEOWEMKNPKNCK-RRAHZORUSA-N
XLogP5.70
TPSA123.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 55.70
H-Bond Donors ≤ 52
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-methyl-10-methylsulfonyl-N-propan-2-yl-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-methyl-10-methylsulfonyl-N-propan-2-yl-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-methyl-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 145187611) is 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-N-methyl-10-methylsulfonyl-N-propan-2-yl-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-methyl-10-methylsulfonyl-N-propan-2-yl-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-methyl-10-methylsulfonyl-N-propan-2-yl-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(N(C)C(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-methyl-10-methylsulfonyl-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is OHEOWEMKNPKNCK-RRAHZORUSA-N. The full InChI is InChI=1S/C32H41F2N7O2S/c1-19(2)39(4)31-26-27-24(16-23(17-37-27)28(20(3)35)40(5)36)41(30(26)25(18-38-31)44(6,42)43)29(21-10-8-7-9-11-21)22-12-14-32(33,34)15-13-22/h7-11,16-19,22,29H,12-15,35-36H2,1-6H3/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-methyl-10-methylsulfonyl-N-propan-2-yl-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-methyl-10-methylsulfonyl-N-propan-2-yl-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 5.70, 8 rotatable bonds, 2 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-methyl-10-methylsulfonyl-N-propan-2-yl-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 145187611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).