tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C28H34N6O2 — CID 11518739

IUPACtert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(N3CCCc4ccc(-c5ccccc5)nc43)n2)CC1
InChIInChI=1S/C28H34N6O2/c1-28(2,3)36-27(35)33-18-14-22(15-19-33)30-26-29-16-13-24(32-26)34-17-7-10-21-11-12-23(31-25(21)34)20-8-5-4-6-9-20/h4-6,8-9,11-13,16,22H,7,10,14-15,17-19H2,1-3H3,(H,29,30,32)
InChIKeyCWRWBHPBLFAHJQ-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 11518739) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID11518739
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Nametert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(N3CCCc4ccc(-c5ccccc5)nc43)n2)CC1
InChIInChI=1S/C28H34N6O2/c1-28(2,3)36-27(35)33-18-14-22(15-19-33)30-26-29-16-13-24(32-26)34-17-7-10-21-11-12-23(31-25(21)34)20-8-5-4-6-9-20/h4-6,8-9,11-13,16,22H,7,10,14-15,17-19H2,1-3H3,(H,29,30,32)
InChIKeyCWRWBHPBLFAHJQ-UHFFFAOYSA-N
XLogP5.43
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 11518739) is tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nccc(N3CCCc4ccc(-c5ccccc5)nc43)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is CWRWBHPBLFAHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-28(2,3)36-27(35)33-18-14-22(15-19-33)30-26-29-16-13-24(32-26)34-17-7-10-21-11-12-23(31-25(21)34)20-8-5-4-6-9-20/h4-6,8-9,11-13,16,22H,7,10,14-15,17-19H2,1-3H3,(H,29,30,32).
What are the key properties of tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(7-phenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 11518739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).