3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide

C32H40N8O4 — CID 118607828

IUPAC3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(C(=O)NCCOC)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H40N8O4/c1-8-28(41)35-23-19-24(27(44-7)20-26(23)39(4)17-16-38(2)3)37-32-34-14-13-22(36-32)29-21-11-9-10-12-25(21)40(5)30(29)31(42)33-15-18-43-6/h8-14,19-20H,1,15-18H2,2-7H3,(H,33,42)(H,35,41)(H,34,36,37)
InChIKeyZHXZOLMZOLHODX-UHFFFAOYSA-N
MW600.72 g/mol
LogP3.89
Rot. Bonds14

About 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide

3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide (PubChem CID 118607828) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide
PubChem CID118607828
Molecular FormulaC32H40N8O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC Name3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(C(=O)NCCOC)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H40N8O4/c1-8-28(41)35-23-19-24(27(44-7)20-26(23)39(4)17-16-38(2)3)37-32-34-14-13-22(36-32)29-21-11-9-10-12-25(21)40(5)30(29)31(42)33-15-18-43-6/h8-14,19-20H,1,15-18H2,2-7H3,(H,33,42)(H,35,41)(H,34,36,37)
InChIKeyZHXZOLMZOLHODX-UHFFFAOYSA-N
XLogP3.89
TPSA125.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide?
The IUPAC name of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide (CID 118607828) is 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide.
What is the SMILES notation for 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide?
The canonical SMILES for 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(C(=O)NCCOC)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide?
The InChIKey is ZHXZOLMZOLHODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-8-28(41)35-23-19-24(27(44-7)20-26(23)39(4)17-16-38(2)3)37-32-34-14-13-22(36-32)29-21-11-9-10-12-25(21)40(5)30(29)31(42)33-15-18-43-6/h8-14,19-20H,1,15-18H2,2-7H3,(H,33,42)(H,35,41)(H,34,36,37).
What are the key properties of 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide?
3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide has a molecular weight of 600.72 g/mol, XLogP of 3.89, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-(2-methoxyethyl)-1-methylindole-2-carboxamide is sourced from PubChem (CID 118607828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).