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

C29H34F2N6O3S — CID 145187617

IUPAC(Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(/C(=C(\C)N)N(C)N)cc1n2[C@H](c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H34F2N6O3S/c1-17(32)25(36(2)33)20-14-21-24(34-15-20)23-27(22(41(4,38)39)16-35-28(23)40-3)37(21)26(18-8-6-5-7-9-18)19-10-12-29(30,31)13-11-19/h5-9,14-16,19,26H,10-13,32-33H2,1-4H3/b25-17-/t26-/m1/s1
InChIKeyLAQHVYBKXQDWKH-ARDUGYFRSA-N
MW584.69 g/mol
LogP4.86
Rot. Bonds7

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

(Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine (PubChem CID 145187617) has the molecular formula C29H34F2N6O3S and a molecular weight of 584.69 g/mol. Its IUPAC name is (Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine.

Molecular Properties

Compound Name(Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
PubChem CID145187617
Molecular FormulaC29H34F2N6O3S
Molecular Weight584.69 g/mol
Exact Mass584.24
IUPAC Name(Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(/C(=C(\C)N)N(C)N)cc1n2[C@H](c1ccccc1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H34F2N6O3S/c1-17(32)25(36(2)33)20-14-21-24(34-15-20)23-27(22(41(4,38)39)16-35-28(23)40-3)37(21)26(18-8-6-5-7-9-18)19-10-12-29(30,31)13-11-19/h5-9,14-16,19,26H,10-13,32-33H2,1-4H3/b25-17-/t26-/m1/s1
InChIKeyLAQHVYBKXQDWKH-ARDUGYFRSA-N
XLogP4.86
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 54.86
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 (Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?
The IUPAC name of (Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine (CID 145187617) is (Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine.
What is the SMILES notation for (Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?
The canonical SMILES for (Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine is COc1ncc(S(C)(=O)=O)c2c1c1ncc(/C(=C(\C)N)N(C)N)cc1n2[C@H](c1ccccc1)C1CCC(F)(F)CC1.
What is the InChIKey of (Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?
The InChIKey is LAQHVYBKXQDWKH-ARDUGYFRSA-N. The full InChI is InChI=1S/C29H34F2N6O3S/c1-17(32)25(36(2)33)20-14-21-24(34-15-20)23-27(22(41(4,38)39)16-35-28(23)40-3)37(21)26(18-8-6-5-7-9-18)19-10-12-29(30,31)13-11-19/h5-9,14-16,19,26H,10-13,32-33H2,1-4H3/b25-17-/t26-/m1/s1.
What are the key properties of (Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine?
(Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine has a molecular weight of 584.69 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine is sourced from PubChem (CID 145187617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).