tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate

C23H31F2N5O2 — CID 142780544

IUPACtert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2cc(NCc3cc(F)ccc3F)ncn2)CC1
InChIInChI=1S/C23H31F2N5O2/c1-23(2,3)32-22(31)30-8-6-16(7-9-30)12-26-14-19-11-21(29-15-28-19)27-13-17-10-18(24)4-5-20(17)25/h4-5,10-11,15-16,26H,6-9,12-14H2,1-3H3,(H,27,28,29)
InChIKeyFHTWFPJIZVSVFN-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.10
Rot. Bonds7

About tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 142780544) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID142780544
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Nametert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2cc(NCc3cc(F)ccc3F)ncn2)CC1
InChIInChI=1S/C23H31F2N5O2/c1-23(2,3)32-22(31)30-8-6-16(7-9-30)12-26-14-19-11-21(29-15-28-19)27-13-17-10-18(24)4-5-20(17)25/h4-5,10-11,15-16,26H,6-9,12-14H2,1-3H3,(H,27,28,29)
InChIKeyFHTWFPJIZVSVFN-UHFFFAOYSA-N
XLogP4.10
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(3R,4R)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16203151
N-[3-fluoro-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716420
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
2-[3-(4-Fluorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11187702
1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 44182947
1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188852
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-isopropylphenyl)piperazine-1-carboxamide
CID 44433464
4-N-[2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]ethyl]-6-phenylpyrimidine-2,4-diamine
CID 71681803
1-Benzyl-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)piperidine-4-carboxamide
CID 73671062
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid [2-(4-fluoro-phenyl)-ethyl]-amide
CID 647754
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648569
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid [2-(3-fluoro-phenyl)-ethyl]-amide
CID 651412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate (CID 142780544) is tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCc2cc(NCc3cc(F)ccc3F)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is FHTWFPJIZVSVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-23(2,3)32-22(31)30-8-6-16(7-9-30)12-26-14-19-11-21(29-15-28-19)27-13-17-10-18(24)4-5-20(17)25/h4-5,10-11,15-16,26H,6-9,12-14H2,1-3H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-[(2,5-difluorophenyl)methylamino]pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142780544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).