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

C32H41N5O3 — CID 58702239

IUPACtert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)c2ccc3ccccc3c2)c2ccnc(NC3CCCCC3)n2)CC1
InChIInChI=1S/C32H41N5O3/c1-32(2,3)40-31(39)36-19-16-23(17-20-36)22-37(29(38)26-14-13-24-9-7-8-10-25(24)21-26)28-15-18-33-30(35-28)34-27-11-5-4-6-12-27/h7-10,13-15,18,21,23,27H,4-6,11-12,16-17,19-20,22H2,1-3H3,(H,33,34,35)
InChIKeyYOTLECDERNQQDL-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.67
Rot. Bonds6

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

tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 58702239) has the molecular formula C32H41N5O3 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID58702239
Molecular FormulaC32H41N5O3
Molecular Weight543.71 g/mol
Exact Mass543.32
IUPAC Nametert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)c2ccc3ccccc3c2)c2ccnc(NC3CCCCC3)n2)CC1
InChIInChI=1S/C32H41N5O3/c1-32(2,3)40-31(39)36-19-16-23(17-20-36)22-37(29(38)26-14-13-24-9-7-8-10-25(24)21-26)28-15-18-33-30(35-28)34-27-11-5-4-6-12-27/h7-10,13-15,18,21,23,27H,4-6,11-12,16-17,19-20,22H2,1-3H3,(H,33,34,35)
InChIKeyYOTLECDERNQQDL-UHFFFAOYSA-N
XLogP6.67
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702486
tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58702319
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-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702184
N-ethyl-N-[2-(pyrrolidin-3-ylamino)pyrimidin-4-yl]naphthalene-2-carboxamide
CID 11302904
tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 151604611
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
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-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 11648847
N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide
CID 58702590
tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 91180125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 58702239) is tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(C(=O)c2ccc3ccccc3c2)c2ccnc(NC3CCCCC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is YOTLECDERNQQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3/c1-32(2,3)40-31(39)36-19-16-23(17-20-36)22-37(29(38)26-14-13-24-9-7-8-10-25(24)21-26)28-15-18-33-30(35-28)34-27-11-5-4-6-12-27/h7-10,13-15,18,21,23,27H,4-6,11-12,16-17,19-20,22H2,1-3H3,(H,33,34,35).
What are the key properties of tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 543.71 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58702239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).