(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide

C33H42N8O2 — CID 90052424

IUPAC(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide
SMILESCCCN(C)c1nc(NCCc2ccncc2)ncc1C#Cc1cccc(NC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C33H42N8O2/c1-7-21-40(5)31-28(24-36-33(38-31)35-20-17-26-15-18-34-19-16-26)14-13-27-10-8-11-29(23-27)37-32(43)25(2)41(6)30(42)12-9-22-39(3)4/h8-12,15-16,18-19,23-25H,7,17,20-22H2,1-6H3,(H,37,43)(H,35,36,38)/b12-9+/t25-/m0/s1
InChIKeyKFNALAFMBORLRT-OPATVPMHSA-N
MW582.75 g/mol
LogP3.68
Rot. Bonds13

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

(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide (PubChem CID 90052424) has the molecular formula C33H42N8O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide
PubChem CID90052424
Molecular FormulaC33H42N8O2
Molecular Weight582.75 g/mol
Exact Mass582.34
IUPAC Name(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide
SMILESCCCN(C)c1nc(NCCc2ccncc2)ncc1C#Cc1cccc(NC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C33H42N8O2/c1-7-21-40(5)31-28(24-36-33(38-31)35-20-17-26-15-18-34-19-16-26)14-13-27-10-8-11-29(23-27)37-32(43)25(2)41(6)30(42)12-9-22-39(3)4/h8-12,15-16,18-19,23-25H,7,17,20-22H2,1-6H3,(H,37,43)(H,35,36,38)/b12-9+/t25-/m0/s1
InChIKeyKFNALAFMBORLRT-OPATVPMHSA-N
XLogP3.68
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 53.68
H-Bond Donors ≤ 52
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-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide (CID 90052424) is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide is CCCN(C)c1nc(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-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide?
The InChIKey is KFNALAFMBORLRT-OPATVPMHSA-N. The full InChI is InChI=1S/C33H42N8O2/c1-7-21-40(5)31-28(24-36-33(38-31)35-20-17-26-15-18-34-19-16-26)14-13-27-10-8-11-29(23-27)37-32(43)25(2)41(6)30(42)12-9-22-39(3)4/h8-12,15-16,18-19,23-25H,7,17,20-22H2,1-6H3,(H,37,43)(H,35,36,38)/b12-9+/t25-/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide has a molecular weight of 582.75 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 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-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide is sourced from PubChem (CID 90052424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).