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

C33H41N7O4 — CID 118607823

IUPAC2-methylpropyl 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)OCC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C33H41N7O4/c1-9-30(41)35-25-16-26(29(43-8)17-28(25)39(6)15-14-38(4)5)36-33-34-18-23(32(42)44-20-21(2)3)31(37-33)24-19-40(7)27-13-11-10-12-22(24)27/h9-13,16-19,21H,1,14-15,20H2,2-8H3,(H,35,41)(H,34,36,37)
InChIKeyPDHCFKKUVBCBBI-UHFFFAOYSA-N
MW599.74 g/mol
LogP5.32
Rot. Bonds13

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

2-methylpropyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 118607823) has the molecular formula C33H41N7O4 and a molecular weight of 599.74 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
PubChem CID118607823
Molecular FormulaC33H41N7O4
Molecular Weight599.74 g/mol
Exact Mass599.32
IUPAC Name2-methylpropyl 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)OCC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C33H41N7O4/c1-9-30(41)35-25-16-26(29(43-8)17-28(25)39(6)15-14-38(4)5)36-33-34-18-23(32(42)44-20-21(2)3)31(37-33)24-19-40(7)27-13-11-10-12-22(24)27/h9-13,16-19,21H,1,14-15,20H2,2-8H3,(H,35,41)(H,34,36,37)
InChIKeyPDHCFKKUVBCBBI-UHFFFAOYSA-N
XLogP5.32
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 55.32
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 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 2-methylpropyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 118607823) is 2-methylpropyl 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 2-methylpropyl 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 2-methylpropyl 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)OCC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 2-methylpropyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
The InChIKey is PDHCFKKUVBCBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O4/c1-9-30(41)35-25-16-26(29(43-8)17-28(25)39(6)15-14-38(4)5)36-33-34-18-23(32(42)44-20-21(2)3)31(37-33)24-19-40(7)27-13-11-10-12-22(24)27/h9-13,16-19,21H,1,14-15,20H2,2-8H3,(H,35,41)(H,34,36,37).
What are the key properties of 2-methylpropyl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?
2-methylpropyl 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 599.74 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 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 118607823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).