7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one

C79H107ClN20O7 — CID 160575229

IUPAC7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one
SMILESCC[C@H](N)c1nc(NCCCCCC(C)=O)c2ccccc2n1.CC[C@H](NC(=O)OC(C)(C)C)c1nc(NCCCCCC(C)=O)c2ccccc2n1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc(NCCCCCC(C)=O)c2ccccc2n1.Clc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C28H36N8O2.C23H34N4O3.C18H26N4O.C10H11ClN4O/c1-3-21(33-27-24-28(31-17-30-27)36(18-32-24)23-14-8-10-16-38-23)26-34-22-13-7-6-12-20(22)25(35-26)29-15-9-4-5-11-19(2)37;1-6-18(26-22(29)30-23(3,4)5)21-25-19-14-10-9-13-17(19)20(27-21)24-15-11-7-8-12-16(2)28;1-3-15(19)18-21-16-11-7-6-10-14(16)17(22-18)20-12-8-4-5-9-13(2)23;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h6-7,12-13,17-18,21,23H,3-5,8-11,14-16H2,1-2H3,(H,29,34,35)(H,30,31,33);9-10,13-14,18H,6-8,11-12,15H2,1-5H3,(H,26,29)(H,24,25,27);6-7,10-11,15H,3-5,8-9,12,19H2,1-2H3,(H,20,21,22);5-7H,1-4H2/t21-,23?;18-;15-;/m000./s1
InChIKeyRBBDNHNQMRVGOA-CWGCIFQASA-N
MW1484.31 g/mol
LogP16.54
Rot. Bonds32

About 7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one

7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one (PubChem CID 160575229) has the molecular formula C79H107ClN20O7 and a molecular weight of 1484.31 g/mol. Its IUPAC name is 7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one.

Molecular Properties

Compound Name7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one
PubChem CID160575229
Molecular FormulaC79H107ClN20O7
Molecular Weight1484.31 g/mol
Exact Mass1482.83
IUPAC Name7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one
SMILESCC[C@H](N)c1nc(NCCCCCC(C)=O)c2ccccc2n1.CC[C@H](NC(=O)OC(C)(C)C)c1nc(NCCCCCC(C)=O)c2ccccc2n1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc(NCCCCCC(C)=O)c2ccccc2n1.Clc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C28H36N8O2.C23H34N4O3.C18H26N4O.C10H11ClN4O/c1-3-21(33-27-24-28(31-17-30-27)36(18-32-24)23-14-8-10-16-38-23)26-34-22-13-7-6-12-20(22)25(35-26)29-15-9-4-5-11-19(2)37;1-6-18(26-22(29)30-23(3,4)5)21-25-19-14-10-9-13-17(19)20(27-21)24-15-11-7-8-12-16(2)28;1-3-15(19)18-21-16-11-7-6-10-14(16)17(22-18)20-12-8-4-5-9-13(2)23;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h6-7,12-13,17-18,21,23H,3-5,8-11,14-16H2,1-2H3,(H,29,34,35)(H,30,31,33);9-10,13-14,18H,6-8,11-12,15H2,1-5H3,(H,26,29)(H,24,25,27);6-7,10-11,15H,3-5,8-9,12,19H2,1-2H3,(H,20,21,22);5-7H,1-4H2/t21-,23?;18-;15-;/m000./s1
InChIKeyRBBDNHNQMRVGOA-CWGCIFQASA-N
XLogP16.54
TPSA346.68 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001484.31
LogP ≤ 516.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate
CID 158968809
3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride
CID 161135736
methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
CID 146585698
tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate
CID 158403850
5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride
CID 160967780
carbanide;N-hydroxy-6-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyridine-3-carboxamide;methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]pyridine-3-carboxylate;vanadium
CID 158088305
methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate
CID 77456180
dibenzyl (2S)-2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]pentanedioate
CID 46227851
3-[(1S)-1-aminoethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;tert-butyl N-[4-[2-(cyclopropylcarbamoyl)-3-methylphenyl]-3-oxobutan-2-yl]carbamate;N-cyclopropyl-2,6-dimethylbenzamide;2-cyclopropyl-8-methyl-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]isoquinolin-1-one;2-cyclopropyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2,6-dimethylbenzoyl chloride;methane
CID 159395028
8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;8-fluoro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 159714222
2-chloro-4-[[[9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 53390775
2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
CID 162440855

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one?
The IUPAC name of 7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one (CID 160575229) is 7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one.
What is the SMILES notation for 7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one?
The canonical SMILES for 7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one is CC[C@H](N)c1nc(NCCCCCC(C)=O)c2ccccc2n1.CC[C@H](NC(=O)OC(C)(C)C)c1nc(NCCCCCC(C)=O)c2ccccc2n1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc(NCCCCCC(C)=O)c2ccccc2n1.Clc1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of 7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one?
The InChIKey is RBBDNHNQMRVGOA-CWGCIFQASA-N. The full InChI is InChI=1S/C28H36N8O2.C23H34N4O3.C18H26N4O.C10H11ClN4O/c1-3-21(33-27-24-28(31-17-30-27)36(18-32-24)23-14-8-10-16-38-23)26-34-22-13-7-6-12-20(22)25(35-26)29-15-9-4-5-11-19(2)37;1-6-18(26-22(29)30-23(3,4)5)21-25-19-14-10-9-13-17(19)20(27-21)24-15-11-7-8-12-16(2)28;1-3-15(19)18-21-16-11-7-6-10-14(16)17(22-18)20-12-8-4-5-9-13(2)23;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h6-7,12-13,17-18,21,23H,3-5,8-11,14-16H2,1-2H3,(H,29,34,35)(H,30,31,33);9-10,13-14,18H,6-8,11-12,15H2,1-5H3,(H,26,29)(H,24,25,27);6-7,10-11,15H,3-5,8-9,12,19H2,1-2H3,(H,20,21,22);5-7H,1-4H2/t21-,23?;18-;15-;/m000./s1.
What are the key properties of 7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one?
7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one has a molecular weight of 1484.31 g/mol, XLogP of 16.54, 32 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one is sourced from PubChem (CID 160575229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).