tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

C26H37FN8O3 — CID 58320493

IUPACtert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(N3CCN(c4ccccn4)CC3)nc(N3CCOCC3)c2F)CC1
InChIInChI=1S/C26H37FN8O3/c1-26(2,3)38-25(36)35-14-10-32(11-15-35)22-21(27)23(33-16-18-37-19-17-33)30-24(29-22)34-12-8-31(9-13-34)20-6-4-5-7-28-20/h4-7H,8-19H2,1-3H3
InChIKeyUYQFGMLDFDLVHU-UHFFFAOYSA-N
MW528.63 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 58320493) has the molecular formula C26H37FN8O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID58320493
Molecular FormulaC26H37FN8O3
Molecular Weight528.63 g/mol
Exact Mass528.30
IUPAC Nametert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(N3CCN(c4ccccn4)CC3)nc(N3CCOCC3)c2F)CC1
InChIInChI=1S/C26H37FN8O3/c1-26(2,3)38-25(36)35-14-10-32(11-15-35)22-21(27)23(33-16-18-37-19-17-33)30-24(29-22)34-12-8-31(9-13-34)20-6-4-5-7-28-20/h4-7H,8-19H2,1-3H3
InChIKeyUYQFGMLDFDLVHU-UHFFFAOYSA-N
XLogP2.23
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 171478111
tert-butyl 4-[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 168922554
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
4-[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 112912286
tert-butyl 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]piperazine-1-carboxylate
CID 66632437
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate
CID 135300098
potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium
CID 157389553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 58320493) is tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(N3CCN(c4ccccn4)CC3)nc(N3CCOCC3)c2F)CC1.
What is the InChIKey of tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is UYQFGMLDFDLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN8O3/c1-26(2,3)38-25(36)35-14-10-32(11-15-35)22-21(27)23(33-16-18-37-19-17-33)30-24(29-22)34-12-8-31(9-13-34)20-6-4-5-7-28-20/h4-7H,8-19H2,1-3H3.
What are the key properties of tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58320493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).