tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate

C33H43N7O4 — CID 58148399

IUPACtert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCCN(CCN(C)C)c1cc(C(=O)Nc2ccccc2C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)nc(-c2ccccc2)n1
InChIInChI=1S/C33H43N7O4/c1-7-39(20-19-38(5)6)28-21-27(35-29(37-28)23-13-9-8-10-14-23)31(42)36-26-16-12-11-15-25(26)30(41)34-24-17-18-40(22-24)32(43)44-33(2,3)4/h8-16,21,24H,7,17-20,22H2,1-6H3,(H,34,41)(H,36,42)
InChIKeyHPMMZBYYUIBYII-UHFFFAOYSA-N
MW601.75 g/mol
LogP4.52
Rot. Bonds10

About tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 58148399) has the molecular formula C33H43N7O4 and a molecular weight of 601.75 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID58148399
Molecular FormulaC33H43N7O4
Molecular Weight601.75 g/mol
Exact Mass601.34
IUPAC Nametert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCCN(CCN(C)C)c1cc(C(=O)Nc2ccccc2C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)nc(-c2ccccc2)n1
InChIInChI=1S/C33H43N7O4/c1-7-39(20-19-38(5)6)28-21-27(35-29(37-28)23-13-9-8-10-14-23)31(42)36-26-16-12-11-15-25(26)30(41)34-24-17-18-40(22-24)32(43)44-33(2,3)4/h8-16,21,24H,7,17-20,22H2,1-6H3,(H,34,41)(H,36,42)
InChIKeyHPMMZBYYUIBYII-UHFFFAOYSA-N
XLogP4.52
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

N-(2-Acetyl-phenyl)-3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl]-acrylamide
CID 9892149
(4S)-4-[(6-benzamido-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 12002005
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide
CID 91864575
N-(cyclopropylmethyl)-2,6-bis[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
CID 147722603
(4S)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)-4-(2-phenyl-6-(pyrrolidin-3-ylmethylamino)pyrimidine-4-carboxamido)pentanoic acid
CID 45485892
(4S)-4-[[6-(3-aminopyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 118710242
tert-butyl 4-(4-carbamoyl-1H-benzimidazole-2-carbonyl)piperazine-1-carboxylate
CID 125504876
tert-butyl N-[1-(4-carbamoyl-1H-benzimidazole-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 137633902
tert-butyl 4-[(4-carbamoyl-1H-benzimidazole-2-carbonyl)amino]piperidine-1-carboxylate
CID 137634803
2-N-(1-cyclohexylpiperidin-3-yl)-1H-benzimidazole-2,4-dicarboxamide
CID 137634822
2-N-(1-cyclohexylpiperidin-4-yl)-1H-benzimidazole-2,4-dicarboxamide
CID 137635921
2-[4-(cyclohexylamino)piperidine-1-carbonyl]-1H-benzimidazole-4-carboxamide
CID 137638662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate (CID 58148399) is tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate is CCN(CCN(C)C)c1cc(C(=O)Nc2ccccc2C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)nc(-c2ccccc2)n1.
What is the InChIKey of tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is HPMMZBYYUIBYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4/c1-7-39(20-19-38(5)6)28-21-27(35-29(37-28)23-13-9-8-10-14-23)31(42)36-26-16-12-11-15-25(26)30(41)34-24-17-18-40(22-24)32(43)44-33(2,3)4/h8-16,21,24H,7,17-20,22H2,1-6H3,(H,34,41)(H,36,42).
What are the key properties of tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 601.75 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[[6-[2-(dimethylamino)ethyl-ethylamino]-2-phenylpyrimidine-4-carbonyl]amino]benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58148399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).