(E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide

C30H39N9O2 — CID 171108027

IUPAC(E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnc3c(C)cccn23)n1
InChIInChI=1S/C30H39N9O2/c1-21-10-8-15-39-26(20-32-29(21)39)22-12-13-31-30(34-22)35-24-18-23(33-28(40)11-9-14-36(2)3)25(19-27(24)41-7)38(6)17-16-37(4)5/h8-13,15,18-20H,14,16-17H2,1-7H3,(H,33,40)(H,31,34,35)/b11-9+
InChIKeyRAEZWFIYONVVMY-PKNBQFBNSA-N
MW557.70 g/mol
LogP3.91
Rot. Bonds12

About (E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide (PubChem CID 171108027) has the molecular formula C30H39N9O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide
PubChem CID171108027
Molecular FormulaC30H39N9O2
Molecular Weight557.70 g/mol
Exact Mass557.32
IUPAC Name(E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnc3c(C)cccn23)n1
InChIInChI=1S/C30H39N9O2/c1-21-10-8-15-39-26(20-32-29(21)39)22-12-13-31-30(34-22)35-24-18-23(33-28(40)11-9-14-36(2)3)25(19-27(24)41-7)38(6)17-16-37(4)5/h8-13,15,18-20H,14,16-17H2,1-7H3,(H,33,40)(H,31,34,35)/b11-9+
InChIKeyRAEZWFIYONVVMY-PKNBQFBNSA-N
XLogP3.91
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide (CID 171108027) is (E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide is COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnc3c(C)cccn23)n1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide?
The InChIKey is RAEZWFIYONVVMY-PKNBQFBNSA-N. The full InChI is InChI=1S/C30H39N9O2/c1-21-10-8-15-39-26(20-32-29(21)39)22-12-13-31-30(34-22)35-24-18-23(33-28(40)11-9-14-36(2)3)25(19-27(24)41-7)38(6)17-16-37(4)5/h8-13,15,18-20H,14,16-17H2,1-7H3,(H,33,40)(H,31,34,35)/b11-9+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide has a molecular weight of 557.70 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 171108027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).