tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C27H34N6O3 — CID 11648847

IUPACtert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCN(c1cc(-c2ccccc2)c(=O)n(C)c1)c1ccnc(NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C27H34N6O3/c1-27(2,3)36-26(35)33-15-12-20(13-16-33)29-25-28-14-11-23(30-25)32(5)21-17-22(24(34)31(4)18-21)19-9-7-6-8-10-19/h6-11,14,17-18,20H,12-13,15-16H2,1-5H3,(H,28,29,30)
InChIKeyAJKIXQXFKMZSFZ-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.42
Rot. Bonds5

About tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 11648847) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID11648847
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Nametert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCN(c1cc(-c2ccccc2)c(=O)n(C)c1)c1ccnc(NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C27H34N6O3/c1-27(2,3)36-26(35)33-15-12-20(13-16-33)29-25-28-14-11-23(30-25)32(5)21-17-22(24(34)31(4)18-21)19-9-7-6-8-10-19/h6-11,14,17-18,20H,12-13,15-16H2,1-5H3,(H,28,29,30)
InChIKeyAJKIXQXFKMZSFZ-UHFFFAOYSA-N
XLogP4.42
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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1-methyl-3-(3-methylphenyl)-5-[methyl-[2-(2-phenylethylamino)pyrimidin-4-yl]amino]pyridin-2-one
CID 143209411
tert-butyl N-[4-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]-N-(2-oxoethyl)carbamate
CID 87909444
tert-butyl 4-[[4-[4-(dimethylamino)indol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 90974192
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CID 177052188
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CID 126646203
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tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 11648847) is tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CN(c1cc(-c2ccccc2)c(=O)n(C)c1)c1ccnc(NC2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is AJKIXQXFKMZSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-27(2,3)36-26(35)33-15-12-20(13-16-33)29-25-28-14-11-23(30-25)32(5)21-17-22(24(34)31(4)18-21)19-9-7-6-8-10-19/h6-11,14,17-18,20H,12-13,15-16H2,1-5H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[methyl-(1-methyl-6-oxo-5-phenyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 11648847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).