(E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine

C32H45N7O4 — CID 143967132

About (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine

(E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine (PubChem CID 143967132) has the molecular formula C32H45N7O4 and a molecular weight of 591.76 g/mol. Its IUPAC name is (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine.

Molecular Properties

• Compound Name: (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine
• PubChem CID: 143967132
• Molecular Formula: C32H45N7O4
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.35
• IUPAC Name: (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine
• SMILES: C=C(C)N(N)c1cc(Nc2ncc(-c3cccc(/C=C/C(=O)O)c3)c(N3CCOCC3)n2)cc(OC)c1.CCCC.CN
• InChI: InChI=1S/C27H30N6O4.C4H10.CH5N/c1-18(2)33(28)22-14-21(15-23(16-22)36-3)30-27-29-17-24(26(31-27)32-9-11-37-12-10-32)20-6-4-5-19(13-20)7-8-25(34)35;1-3-4-2;1-2/h4-8,13-17H,1,9-12,28H2,2-3H3,(H,34,35)(H,29,30,31);3-4H2,1-2H3;2H2,1H3/b8-7+
• InChIKey: BHKLWZYWRKDMDR-MIIBGCIDSA-N
• XLogP: 5.43
• TPSA: 152.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine?

The IUPAC name of (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine (CID 143967132) is (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine.

What is the SMILES notation for (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine?

The canonical SMILES for (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine is C=C(C)N(N)c1cc(Nc2ncc(-c3cccc(/C=C/C(=O)O)c3)c(N3CCOCC3)n2)cc(OC)c1.CCCC.CN.

What is the InChIKey of (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine?

The InChIKey is BHKLWZYWRKDMDR-MIIBGCIDSA-N. The full InChI is InChI=1S/C27H30N6O4.C4H10.CH5N/c1-18(2)33(28)22-14-21(15-23(16-22)36-3)30-27-29-17-24(26(31-27)32-9-11-37-12-10-32)20-6-4-5-19(13-20)7-8-25(34)35;1-3-4-2;1-2/h4-8,13-17H,1,9-12,28H2,2-3H3,(H,34,35)(H,29,30,31);3-4H2,1-2H3;2H2,1H3/b8-7+;;.

What are the key properties of (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine?

(E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine has a molecular weight of 591.76 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine is sourced from PubChem (CID 143967132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).