6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide

About 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide

6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide (PubChem CID 167487249) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name	6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide
PubChem CID	167487249
Molecular Formula	C26H37N7O3
Molecular Weight	495.63 g/mol
Exact Mass	495.30
IUPAC Name	6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide
SMILES	C=CC(=O)N(C)[C@@H](C)C(=O)NCCc1cccc(Nc2nc(N(C)C(C)C)c(CC)nc2C(N)=O)c1
InChI	InChI=1S/C26H37N7O3/c1-8-20-25(32(6)16(3)4)31-24(22(30-20)23(27)35)29-19-12-10-11-18(15-19)13-14-28-26(36)17(5)33(7)21(34)9-2/h9-12,15-17H,2,8,13-14H2,1,3-7H3,(H2,27,35)(H,28,36)(H,29,31)/t17-/m0/s1
InChIKey	UPUSSZVAFYOHMU-KRWDZBQOSA-N
XLogP	2.42
TPSA	133.55 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

The IUPAC name of 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide (CID 167487249) is 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

The canonical SMILES for 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide is C=CC(=O)N(C)[C@@H](C)C(=O)NCCc1cccc(Nc2nc(N(C)C(C)C)c(CC)nc2C(N)=O)c1.

What is the InChIKey of 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

The InChIKey is UPUSSZVAFYOHMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-8-20-25(32(6)16(3)4)31-24(22(30-20)23(27)35)29-19-12-10-11-18(15-19)13-14-28-26(36)17(5)33(7)21(34)9-2/h9-12,15-17H,2,8,13-14H2,1,3-7H3,(H2,27,35)(H,28,36)(H,29,31)/t17-/m0/s1.

What are the key properties of 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide?

6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 2.42, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 167487249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).