[(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine

C30H41N11O2 — CID 170715129

About [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine

[(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine (PubChem CID 170715129) has the molecular formula C30H41N11O2 and a molecular weight of 587.73 g/mol. Its IUPAC name is [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine.

Molecular Properties

• Compound Name: [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine
• PubChem CID: 170715129
• Molecular Formula: C30H41N11O2
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.34
• IUPAC Name: [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine
• SMILES: C=N/C=C\C(=N/C)O[C@H]1CCN(CC(=O)Nc2cccc3c(-c4nc(/N=C(N)\C=C(\C)NC)ncc4C)c[nH]c23)C1.CN
• InChI: InChI=1S/C29H36N10O2.CH5N/c1-18-14-35-29(37-24(30)13-19(2)32-4)38-27(18)22-15-34-28-21(22)7-6-8-23(28)36-25(40)17-39-12-10-20(16-39)41-26(33-5)9-11-31-3;1-2/h6-9,11,13-15,20,32,34H,3,10,12,16-17H2,1-2,4-5H3,(H,36,40)(H2,30,35,37,38);2H2,1H3/b11-9-,19-13-,33-26+;/t20-;/m0./s1
• InChIKey: NMQGXYHWMUBXLW-NUJSUHBBSA-N
• XLogP: 2.89
• TPSA: 184.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine?

The IUPAC name of [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine (CID 170715129) is [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine.

What is the SMILES notation for [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine?

The canonical SMILES for [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine is C=N/C=C\C(=N/C)O[C@H]1CCN(CC(=O)Nc2cccc3c(-c4nc(/N=C(N)\C=C(\C)NC)ncc4C)c[nH]c23)C1.CN.

What is the InChIKey of [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine?

The InChIKey is NMQGXYHWMUBXLW-NUJSUHBBSA-N. The full InChI is InChI=1S/C29H36N10O2.CH5N/c1-18-14-35-29(37-24(30)13-19(2)32-4)38-27(18)22-15-34-28-21(22)7-6-8-23(28)36-25(40)17-39-12-10-20(16-39)41-26(33-5)9-11-31-3;1-2/h6-9,11,13-15,20,32,34H,3,10,12,16-17H2,1-2,4-5H3,(H,36,40)(H2,30,35,37,38);2H2,1H3/b11-9-,19-13-,33-26+;/t20-;/m0./s1.

What are the key properties of [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine?

[(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine has a molecular weight of 587.73 g/mol, XLogP of 2.89, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine is sourced from PubChem (CID 170715129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).