(E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide

C35H43N9O3 — CID 166697115

About (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide

(E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide (PubChem CID 166697115) has the molecular formula C35H43N9O3 and a molecular weight of 637.79 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide
• PubChem CID: 166697115
• Molecular Formula: C35H43N9O3
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.35
• IUPAC Name: (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide
• SMILES: C/C(=C\C(=O)NC1CCCN(c2ccnc(CC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1)CN(C)C
• InChI: InChI=1S/C35H43N9O3/c1-24(21-42(2)3)17-32(45)40-27-5-4-12-44(22-27)29-10-11-36-28(18-29)19-33(46)39-26-8-6-25(7-9-26)31-20-30-34(41-31)37-23-38-35(30)43-13-15-47-16-14-43/h6-11,17-18,20,23,27H,4-5,12-16,19,21-22H2,1-3H3,(H,39,46)(H,40,45)(H,37,38,41)/b24-17+
• InChIKey: RNCFOUDDQHIWFU-JJIBRWJFSA-N
• XLogP: 3.63
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide (CID 166697115) is (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide is C/C(=C\C(=O)NC1CCCN(c2ccnc(CC(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1)CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide?

The InChIKey is RNCFOUDDQHIWFU-JJIBRWJFSA-N. The full InChI is InChI=1S/C35H43N9O3/c1-24(21-42(2)3)17-32(45)40-27-5-4-12-44(22-27)29-10-11-36-28(18-29)19-33(46)39-26-8-6-25(7-9-26)31-20-30-34(41-31)37-23-38-35(30)43-13-15-47-16-14-43/h6-11,17-18,20,23,27H,4-5,12-16,19,21-22H2,1-3H3,(H,39,46)(H,40,45)(H,37,38,41)/b24-17+.

What are the key properties of (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide?

(E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide has a molecular weight of 637.79 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide is sourced from PubChem (CID 166697115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).