3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide

C19H25N7O2S — CID 158046080

About 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide

3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 158046080) has the molecular formula C19H25N7O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 158046080
• Molecular Formula: C19H25N7O2S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.18
• IUPAC Name: 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
• SMILES: C=CC(=O)NC1CC[C@@H](N(C)c2nnc(C(N)=O)c(Nc3cc(C)cs3)n2)[C@H]1C
• InChI: InChI=1S/C19H25N7O2S/c1-5-14(27)21-12-6-7-13(11(12)3)26(4)19-23-18(16(17(20)28)24-25-19)22-15-8-10(2)9-29-15/h5,8-9,11-13H,1,6-7H2,2-4H3,(H2,20,28)(H,21,27)(H,22,23,25)/t11-,12?,13+/m0/s1
• InChIKey: IOPXLAUDSNNFLW-IAMFDIQRSA-N
• XLogP: 1.99
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide (CID 158046080) is 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide is C=CC(=O)NC1CC[C@@H](N(C)c2nnc(C(N)=O)c(Nc3cc(C)cs3)n2)[C@H]1C.

What is the InChIKey of 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?

The InChIKey is IOPXLAUDSNNFLW-IAMFDIQRSA-N. The full InChI is InChI=1S/C19H25N7O2S/c1-5-14(27)21-12-6-7-13(11(12)3)26(4)19-23-18(16(17(20)28)24-25-19)22-15-8-10(2)9-29-15/h5,8-9,11-13H,1,6-7H2,2-4H3,(H2,20,28)(H,21,27)(H,22,23,25)/t11-,12?,13+/m0/s1.

What are the key properties of 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?

3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 158046080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).