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

C32H39N7O4 — CID 118607874

IUPACpropan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(C(=O)OC(C)C)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H39N7O4/c1-9-28(40)34-23-18-24(27(42-8)19-26(23)38(6)17-16-37(4)5)36-32-33-15-14-22(35-32)29-21-12-10-11-13-25(21)39(7)30(29)31(41)43-20(2)3/h9-15,18-20H,1,16-17H2,2-8H3,(H,34,40)(H,33,35,36)
InChIKeyKYKUDMMTAXZQCK-UHFFFAOYSA-N
MW585.71 g/mol
LogP5.07
Rot. Bonds12

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

propan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate (PubChem CID 118607874) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is propan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate
PubChem CID118607874
Molecular FormulaC32H39N7O4
Molecular Weight585.71 g/mol
Exact Mass585.31
IUPAC Namepropan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3c(C(=O)OC(C)C)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C32H39N7O4/c1-9-28(40)34-23-18-24(27(42-8)19-26(23)38(6)17-16-37(4)5)36-32-33-15-14-22(35-32)29-21-12-10-11-13-25(21)39(7)30(29)31(41)43-20(2)3/h9-15,18-20H,1,16-17H2,2-8H3,(H,34,40)(H,33,35,36)
InChIKeyKYKUDMMTAXZQCK-UHFFFAOYSA-N
XLogP5.07
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.07
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 propan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate?
The IUPAC name of propan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate (CID 118607874) is propan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate?
The canonical SMILES for propan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate is C=CC(=O)Nc1cc(Nc2nccc(-c3c(C(=O)OC(C)C)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of propan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate?
The InChIKey is KYKUDMMTAXZQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-9-28(40)34-23-18-24(27(42-8)19-26(23)38(6)17-16-37(4)5)36-32-33-15-14-22(35-32)29-21-12-10-11-13-25(21)39(7)30(29)31(41)43-20(2)3/h9-15,18-20H,1,16-17H2,2-8H3,(H,34,40)(H,33,35,36).
What are the key properties of propan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate?
propan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate is sourced from PubChem (CID 118607874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).