azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid

C38H56N10O5 — CID 159024872

IUPACazetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)N2CC(C(=O)N3CCCN(C4CCC4)CC3)C2)cn1.Cc1ncc(C(=O)O)cn1.O=C(C1CNC1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C19H27N5O2.C13H23N3O.C6H6N2O2/c1-14-20-10-15(11-21-14)18(25)24-12-16(13-24)19(26)23-7-3-6-22(8-9-23)17-4-2-5-17;17-13(11-9-14-10-11)16-6-2-5-15(7-8-16)12-3-1-4-12;1-4-7-2-5(3-8-4)6(9)10/h10-11,16-17H,2-9,12-13H2,1H3;11-12,14H,1-10H2;2-3H,1H3,(H,9,10)
InChIKeyJUDRHWHZSHTFQT-UHFFFAOYSA-N
MW732.93 g/mol
LogP1.72
Rot. Bonds6

About azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid

azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid (PubChem CID 159024872) has the molecular formula C38H56N10O5 and a molecular weight of 732.93 g/mol. Its IUPAC name is azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Nameazetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid
PubChem CID159024872
Molecular FormulaC38H56N10O5
Molecular Weight732.93 g/mol
Exact Mass732.44
IUPAC Nameazetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid
SMILESCc1ncc(C(=O)N2CC(C(=O)N3CCCN(C4CCC4)CC3)C2)cn1.Cc1ncc(C(=O)O)cn1.O=C(C1CNC1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C19H27N5O2.C13H23N3O.C6H6N2O2/c1-14-20-10-15(11-21-14)18(25)24-12-16(13-24)19(26)23-7-3-6-22(8-9-23)17-4-2-5-17;17-13(11-9-14-10-11)16-6-2-5-15(7-8-16)12-3-1-4-12;1-4-7-2-5(3-8-4)6(9)10/h10-11,16-17H,2-9,12-13H2,1H3;11-12,14H,1-10H2;2-3H,1H3,(H,9,10)
InChIKeyJUDRHWHZSHTFQT-UHFFFAOYSA-N
XLogP1.72
TPSA168.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid with MolForge

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Related Compounds

[5-[3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)azetidine-1-carbonyl]-2-pyridinyl] acetate
CID 175270953
[1-(4-aminobenzoyl)azetidin-3-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 70221560
(2-methylpyrimidin-5-yl)-pyrrolidin-1-ylmethanone
CID 89084134
(4-cyclopentyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119871577
[(3R)-1-[1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95212920
(3R)-N-cyclopropyl-1-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95445088
cyclobutyl-(4-cycloheptylpiperazin-1-yl)methanone
CID 113074947
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(methylamino)-3-pyridinyl]methanone
CID 28954139
(4-cyclobutylpiperazin-1-yl)-[(3R)-pyrrolidin-3-yl]methanone
CID 57463734
N-(4-aminophenyl)-3-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-N-methylazetidine-1-carboxamide
CID 70219044
[5-chloro-6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270898
(2-methylpyrimidin-5-yl)-piperazin-1-ylmethanone
CID 82507134

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid?
The IUPAC name of azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid (CID 159024872) is azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid is Cc1ncc(C(=O)N2CC(C(=O)N3CCCN(C4CCC4)CC3)C2)cn1.Cc1ncc(C(=O)O)cn1.O=C(C1CNC1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid?
The InChIKey is JUDRHWHZSHTFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.C13H23N3O.C6H6N2O2/c1-14-20-10-15(11-21-14)18(25)24-12-16(13-24)19(26)23-7-3-6-22(8-9-23)17-4-2-5-17;17-13(11-9-14-10-11)16-6-2-5-15(7-8-16)12-3-1-4-12;1-4-7-2-5(3-8-4)6(9)10/h10-11,16-17H,2-9,12-13H2,1H3;11-12,14H,1-10H2;2-3H,1H3,(H,9,10).
What are the key properties of azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid?
azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid has a molecular weight of 732.93 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;(4-cyclobutyl-1,4-diazepan-1-yl)-[1-(2-methylpyrimidine-5-carbonyl)azetidin-3-yl]methanone;2-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 159024872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).