tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate

C27H33N5O3 — CID 58702486

IUPACtert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCNc1nccc(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)31-15-12-19(13-16-31)18-32(23-11-14-29-25(28-4)30-23)24(33)22-10-9-20-7-5-6-8-21(20)17-22/h5-11,14,17,19H,12-13,15-16,18H2,1-4H3,(H,28,29,30)
InChIKeyAMXGTTDHZYLIRB-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 58702486) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID58702486
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Nametert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCNc1nccc(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)31-15-12-19(13-16-31)18-32(23-11-14-29-25(28-4)30-23)24(33)22-10-9-20-7-5-6-8-21(20)17-22/h5-11,14,17,19H,12-13,15-16,18H2,1-4H3,(H,28,29,30)
InChIKeyAMXGTTDHZYLIRB-UHFFFAOYSA-N
XLogP4.97
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702239
tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58702319
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702184
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 91180125
tert-butyl 4-[(2-chloropyrimidin-4-yl)-(naphthalene-2-carbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate;(1S)-1-phenylethanamine
CID 161241650
tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58702351
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178932
tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde
CID 143029243
tert-butyl 4-[naphthalene-2-carbonyl-[4-(naphthalene-2-carbonyloxy)butyl]amino]piperidine-1-carboxylate
CID 59983218
N-ethyl-N-[2-(pyrrolidin-3-ylamino)pyrimidin-4-yl]naphthalene-2-carboxamide
CID 11302904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 58702486) is tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate is CNc1nccc(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)c2ccc3ccccc3c2)n1.
What is the InChIKey of tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is AMXGTTDHZYLIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)31-15-12-19(13-16-31)18-32(23-11-14-29-25(28-4)30-23)24(33)22-10-9-20-7-5-6-8-21(20)17-22/h5-11,14,17,19H,12-13,15-16,18H2,1-4H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58702486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).