tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate

C27H40N6O2 — CID 46226013

IUPACtert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)nc(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H40N6O2/c1-21-19-24(32-13-8-14-33(18-17-32)26(34)35-27(2,3)4)30-25(28-21)29-23-11-15-31(16-12-23)20-22-9-6-5-7-10-22/h5-7,9-10,19,23H,8,11-18,20H2,1-4H3,(H,28,29,30)
InChIKeyNERPEIILCKTWIA-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.31
Rot. Bonds5

About tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate (PubChem CID 46226013) has the molecular formula C27H40N6O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate
PubChem CID46226013
Molecular FormulaC27H40N6O2
Molecular Weight480.66 g/mol
Exact Mass480.32
IUPAC Nametert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)nc(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H40N6O2/c1-21-19-24(32-13-8-14-33(18-17-32)26(34)35-27(2,3)4)30-25(28-21)29-23-11-15-31(16-12-23)20-22-9-6-5-7-10-22/h5-7,9-10,19,23H,8,11-18,20H2,1-4H3,(H,28,29,30)
InChIKeyNERPEIILCKTWIA-UHFFFAOYSA-N
XLogP4.31
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate (CID 46226013) is tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate is Cc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)nc(NC2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is NERPEIILCKTWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O2/c1-21-19-24(32-13-8-14-33(18-17-32)26(34)35-27(2,3)4)30-25(28-21)29-23-11-15-31(16-12-23)20-22-9-6-5-7-10-22/h5-7,9-10,19,23H,8,11-18,20H2,1-4H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 480.66 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(1-benzylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 46226013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).