(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide

C32H40N8O2 — CID 90053174

IUPAC(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide
SMILESCCCNc1nc(NCCc2ccncc2)ncc1C#Cc1cccc(NC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C32H40N8O2/c1-6-17-34-30-27(23-36-32(38-30)35-20-16-25-14-18-33-19-15-25)13-12-26-9-7-10-28(22-26)37-31(42)24(2)40(5)29(41)11-8-21-39(3)4/h7-11,14-15,18-19,22-24H,6,16-17,20-21H2,1-5H3,(H,37,42)(H2,34,35,36,38)/b11-8+/t24-/m0/s1
InChIKeyBWHUSYZFXWDVPL-DDVUFSRBSA-N
MW568.73 g/mol
LogP3.65
Rot. Bonds13

About (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide

(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide (PubChem CID 90053174) has the molecular formula C32H40N8O2 and a molecular weight of 568.73 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide
PubChem CID90053174
Molecular FormulaC32H40N8O2
Molecular Weight568.73 g/mol
Exact Mass568.33
IUPAC Name(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide
SMILESCCCNc1nc(NCCc2ccncc2)ncc1C#Cc1cccc(NC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C32H40N8O2/c1-6-17-34-30-27(23-36-32(38-30)35-20-16-25-14-18-33-19-15-25)13-12-26-9-7-10-28(22-26)37-31(42)24(2)40(5)29(41)11-8-21-39(3)4/h7-11,14-15,18-19,22-24H,6,16-17,20-21H2,1-5H3,(H,37,42)(H2,34,35,36,38)/b11-8+/t24-/m0/s1
InChIKeyBWHUSYZFXWDVPL-DDVUFSRBSA-N
XLogP3.65
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.73
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide (CID 90053174) is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide is CCCNc1nc(NCCc2ccncc2)ncc1C#Cc1cccc(NC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide?
The InChIKey is BWHUSYZFXWDVPL-DDVUFSRBSA-N. The full InChI is InChI=1S/C32H40N8O2/c1-6-17-34-30-27(23-36-32(38-30)35-20-16-25-14-18-33-19-15-25)13-12-26-9-7-10-28(22-26)37-31(42)24(2)40(5)29(41)11-8-21-39(3)4/h7-11,14-15,18-19,22-24H,6,16-17,20-21H2,1-5H3,(H,37,42)(H2,34,35,36,38)/b11-8+/t24-/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide has a molecular weight of 568.73 g/mol, XLogP of 3.65, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[3-[2-[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]propan-2-yl]but-2-enamide is sourced from PubChem (CID 90053174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).