5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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

C32H42FN7OS — CID 145187651

IUPAC5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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(NC(C)C)ncc(S(C)=O)c3n(C(c3ccccc3)C3CCC(C)(F)CC3)c2c1)N(C)N
InChIInChI=1S/C32H42FN7OS/c1-19(2)38-31-26-27-24(16-23(17-36-27)28(20(3)34)39(5)35)40(30(26)25(18-37-31)42(6)41)29(21-10-8-7-9-11-21)22-12-14-32(4,33)15-13-22/h7-11,16-19,22,29H,12-15,34-35H2,1-6H3,(H,37,38)/b28-20-
InChIKeyPOFJDFYYBXOYOD-RRAHZORUSA-N
MW591.80 g/mol
LogP6.10
Rot. Bonds8

About 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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 145187651) has the molecular formula C32H42FN7OS and a molecular weight of 591.80 g/mol. Its IUPAC name is 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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 CID145187651
Molecular FormulaC32H42FN7OS
Molecular Weight591.80 g/mol
Exact Mass591.32
IUPAC Name5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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(NC(C)C)ncc(S(C)=O)c3n(C(c3ccccc3)C3CCC(C)(F)CC3)c2c1)N(C)N
InChIInChI=1S/C32H42FN7OS/c1-19(2)38-31-26-27-24(16-23(17-36-27)28(20(3)34)39(5)35)40(30(26)25(18-37-31)42(6)41)29(21-10-8-7-9-11-21)22-12-14-32(4,33)15-13-22/h7-11,16-19,22,29H,12-15,34-35H2,1-6H3,(H,37,38)/b28-20-
InChIKeyPOFJDFYYBXOYOD-RRAHZORUSA-N
XLogP6.10
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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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Related Compounds

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US9725449, Example 120
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US9725449, Example 124
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US9725449, Example 117
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4-{[(2-fluorophenyl)(methyl)oxido-lambda6-sulfanylidene]amino}-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridine, diastereoisomer 1
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US10772893, Example 138
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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-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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 145187651) is 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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(NC(C)C)ncc(S(C)=O)c3n(C(c3ccccc3)C3CCC(C)(F)CC3)c2c1)N(C)N.
What is the InChIKey of 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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 POFJDFYYBXOYOD-RRAHZORUSA-N. The full InChI is InChI=1S/C32H42FN7OS/c1-19(2)38-31-26-27-24(16-23(17-36-27)28(20(3)34)39(5)35)40(30(26)25(18-37-31)42(6)41)29(21-10-8-7-9-11-21)22-12-14-32(4,33)15-13-22/h7-11,16-19,22,29H,12-15,34-35H2,1-6H3,(H,37,38)/b28-20-.
What are the key properties of 5-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-8-[(4-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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 591.80 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-fluoro-4-methylcyclohexyl)-phenylmethyl]-10-methylsulfinyl-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 145187651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).