tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate

C27H42N8O3 — CID 172601344

IUPACtert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
SMILESCCCCNc1nc(N)nc(/C=N/Cc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2OC)c1N
InChIInChI=1S/C27H42N8O3/c1-6-7-11-31-24-23(28)21(32-25(29)33-24)18-30-17-19-9-10-20(16-22(19)37-5)34-12-8-13-35(15-14-34)26(36)38-27(2,3)4/h9-10,16,18H,6-8,11-15,17,28H2,1-5H3,(H3,29,31,32,33)/b30-18+
InChIKeySGCIHYPMWDVSKL-UXHLAJHPSA-N
MW526.69 g/mol
LogP3.93
Rot. Bonds9

About tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate (PubChem CID 172601344) has the molecular formula C27H42N8O3 and a molecular weight of 526.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
PubChem CID172601344
Molecular FormulaC27H42N8O3
Molecular Weight526.69 g/mol
Exact Mass526.34
IUPAC Nametert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate
SMILESCCCCNc1nc(N)nc(/C=N/Cc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2OC)c1N
InChIInChI=1S/C27H42N8O3/c1-6-7-11-31-24-23(28)21(32-25(29)33-24)18-30-17-19-9-10-20(16-22(19)37-5)34-12-8-13-35(15-14-34)26(36)38-27(2,3)4/h9-10,16,18H,6-8,11-15,17,28H2,1-5H3,(H3,29,31,32,33)/b30-18+
InChIKeySGCIHYPMWDVSKL-UXHLAJHPSA-N
XLogP3.93
TPSA144.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate;ethane
CID 172601343
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 171785558
tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
CID 154638087
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-[4-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 67417372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate (CID 172601344) is tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate is CCCCNc1nc(N)nc(/C=N/Cc2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)cc2OC)c1N.
What is the InChIKey of tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is SGCIHYPMWDVSKL-UXHLAJHPSA-N. The full InChI is InChI=1S/C27H42N8O3/c1-6-7-11-31-24-23(28)21(32-25(29)33-24)18-30-17-19-9-10-20(16-22(19)37-5)34-12-8-13-35(15-14-34)26(36)38-27(2,3)4/h9-10,16,18H,6-8,11-15,17,28H2,1-5H3,(H3,29,31,32,33)/b30-18+.
What are the key properties of tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 526.69 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[[2,5-diamino-6-(butylamino)pyrimidin-4-yl]methylideneamino]methyl]-3-methoxyphenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 172601344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).