N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide

C36H47N7O3 — CID 155135935

IUPACN-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide
SMILESC=CCCOc1cccc(-c2ccnc(Nc3cc(CN(C)CC)cc(NC(=O)C4CCN(C(=O)/C=C/CN(C)C)CC4)c3)n2)c1
InChIInChI=1S/C36H47N7O3/c1-6-8-21-46-32-12-9-11-29(24-32)33-14-17-37-36(40-33)39-31-23-27(26-42(5)7-2)22-30(25-31)38-35(45)28-15-19-43(20-16-28)34(44)13-10-18-41(3)4/h6,9-14,17,22-25,28H,1,7-8,15-16,18-21,26H2,2-5H3,(H,38,45)(H,37,39,40)/b13-10+
InChIKeyWFICDVPYFZVCCV-JLHYYAGUSA-N
MW625.82 g/mol
LogP5.59
Rot. Bonds15

About N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide

N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide (PubChem CID 155135935) has the molecular formula C36H47N7O3 and a molecular weight of 625.82 g/mol. Its IUPAC name is N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide
PubChem CID155135935
Molecular FormulaC36H47N7O3
Molecular Weight625.82 g/mol
Exact Mass625.37
IUPAC NameN-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide
SMILESC=CCCOc1cccc(-c2ccnc(Nc3cc(CN(C)CC)cc(NC(=O)C4CCN(C(=O)/C=C/CN(C)C)CC4)c3)n2)c1
InChIInChI=1S/C36H47N7O3/c1-6-8-21-46-32-12-9-11-29(24-32)33-14-17-37-36(40-33)39-31-23-27(26-42(5)7-2)22-30(25-31)38-35(45)28-15-19-43(20-16-28)34(44)13-10-18-41(3)4/h6,9-14,17,22-25,28H,1,7-8,15-16,18-21,26H2,2-5H3,(H,38,45)(H,37,39,40)/b13-10+
InChIKeyWFICDVPYFZVCCV-JLHYYAGUSA-N
XLogP5.59
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide (CID 155135935) is N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide is C=CCCOc1cccc(-c2ccnc(Nc3cc(CN(C)CC)cc(NC(=O)C4CCN(C(=O)/C=C/CN(C)C)CC4)c3)n2)c1.
What is the InChIKey of N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide?
The InChIKey is WFICDVPYFZVCCV-JLHYYAGUSA-N. The full InChI is InChI=1S/C36H47N7O3/c1-6-8-21-46-32-12-9-11-29(24-32)33-14-17-37-36(40-33)39-31-23-27(26-42(5)7-2)22-30(25-31)38-35(45)28-15-19-43(20-16-28)34(44)13-10-18-41(3)4/h6,9-14,17,22-25,28H,1,7-8,15-16,18-21,26H2,2-5H3,(H,38,45)(H,37,39,40)/b13-10+.
What are the key properties of N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide?
N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide has a molecular weight of 625.82 g/mol, XLogP of 5.59, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-but-3-enoxyphenyl)pyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 155135935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).