tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C28H37F2N5O4 — CID 58702270

IUPACtert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)c2ccc(F)cc2F)c2ccnc(NC3CCC(O)CC3)n2)CC1
InChIInChI=1S/C28H37F2N5O4/c1-28(2,3)39-27(38)34-14-11-18(12-15-34)17-35(25(37)22-9-4-19(29)16-23(22)30)24-10-13-31-26(33-24)32-20-5-7-21(36)8-6-20/h4,9-10,13,16,18,20-21,36H,5-8,11-12,14-15,17H2,1-3H3,(H,31,32,33)
InChIKeyBNOBQLJSTLPMEY-UHFFFAOYSA-N
MW545.63 g/mol
LogP4.76
Rot. Bonds6

About tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58702270) has the molecular formula C28H37F2N5O4 and a molecular weight of 545.63 g/mol. Its IUPAC name is tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID58702270
Molecular FormulaC28H37F2N5O4
Molecular Weight545.63 g/mol
Exact Mass545.28
IUPAC Nametert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)c2ccc(F)cc2F)c2ccnc(NC3CCC(O)CC3)n2)CC1
InChIInChI=1S/C28H37F2N5O4/c1-28(2,3)39-27(38)34-14-11-18(12-15-34)17-35(25(37)22-9-4-19(29)16-23(22)30)24-10-13-31-26(33-24)32-20-5-7-21(36)8-6-20/h4,9-10,13,16,18,20-21,36H,5-8,11-12,14-15,17H2,1-3H3,(H,31,32,33)
InChIKeyBNOBQLJSTLPMEY-UHFFFAOYSA-N
XLogP4.76
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 72792627
2-(butylamino)-N-[(4-fluorophenyl)methyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 72793400
4-[[4-[(4-Hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 166632630
2-Amino-6-[6-(dimethylamino)-3-pyridinyl]-8-(4-hydroxycyclohexyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 25032716
2-fluoro-N-(4-hydroxycyclohexyl)-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide
CID 71542093
(S)-3-(5-fluoro-2-((S)-1-(3-fluoro-4-(piperidine-1-carbonyl)phenyl)ethylamino)pyrimidin-4-yl)-4-isopropyloxazolidin-2-one
CID 71542094
N-cyclohexyl-2-fluoro-4-((S)-1-(5-fluoro-4-((S)-4-isopropyl-2-oxooxazolidin-3-yl)pyrimidin-2-ylamino)ethyl)benzamide
CID 71542095
N-cyclohexyl-2-fluoro-4-((S)-1-(4-((S)-4-isopropyl-2-oxooxazolidin-3-yl)pyrimidin-2-ylamino)ethyl)benzamide
CID 71542187
2-fluoro-N-(4-hydroxy-4-methylcyclohexyl)-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide
CID 71543224
2-(butylamino)-N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 72548343
(S)-3-(2-((S)-1-(3-fluoro-4-(piperidine-1-carbonyl)phenyl)ethylamino)pyrimidin-4-yl)-4-isopropyloxazolidin-2-one
CID 86730284
(4S)-3-[2-[[(1S)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479719

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 58702270) is tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(C(=O)c2ccc(F)cc2F)c2ccnc(NC3CCC(O)CC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is BNOBQLJSTLPMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O4/c1-28(2,3)39-27(38)34-14-11-18(12-15-34)17-35(25(37)22-9-4-19(29)16-23(22)30)24-10-13-31-26(33-24)32-20-5-7-21(36)8-6-20/h4,9-10,13,16,18,20-21,36H,5-8,11-12,14-15,17H2,1-3H3,(H,31,32,33).
What are the key properties of tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 545.63 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2,4-difluorobenzoyl)-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58702270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).