cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C33H39N7O4 — CID 118607831

IUPACcyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC3CCC3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C33H39N7O4/c1-7-30(41)35-25-17-26(29(43-6)18-28(25)39(4)16-15-38(2)3)36-33-34-19-23(32(42)44-21-11-10-12-21)31(37-33)24-20-40(5)27-14-9-8-13-22(24)27/h7-9,13-14,17-21H,1,10-12,15-16H2,2-6H3,(H,35,41)(H,34,36,37)
InChIKeyLDZREOHPCZNERK-UHFFFAOYSA-N
MW597.72 g/mol
LogP5.22
Rot. Bonds12

About cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 118607831) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
PubChem CID118607831
Molecular FormulaC33H39N7O4
Molecular Weight597.72 g/mol
Exact Mass597.31
IUPAC Namecyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(=O)OC3CCC3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C33H39N7O4/c1-7-30(41)35-25-17-26(29(43-6)18-28(25)39(4)16-15-38(2)3)36-33-34-19-23(32(42)44-21-11-10-12-21)31(37-33)24-20-40(5)27-14-9-8-13-22(24)27/h7-9,13-14,17-21H,1,10-12,15-16H2,2-6H3,(H,35,41)(H,34,36,37)
InChIKeyLDZREOHPCZNERK-UHFFFAOYSA-N
XLogP5.22
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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CID 121280058
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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The IUPAC name of cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 118607831) is cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The canonical SMILES for cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC3CCC3)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The InChIKey is LDZREOHPCZNERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-7-30(41)35-25-17-26(29(43-6)18-28(25)39(4)16-15-38(2)3)36-33-34-19-23(32(42)44-21-11-10-12-21)31(37-33)24-20-40(5)27-14-9-8-13-22(24)27/h7-9,13-14,17-21H,1,10-12,15-16H2,2-6H3,(H,35,41)(H,34,36,37).
What are the key properties of cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 118607831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).