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

C29H36N8O2 — CID 121347772

IUPACtert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)cn1
InChIInChI=1S/C29H36N8O2/c1-29(2,3)39-28(38)37-11-7-8-20(17-37)13-30-27-25(24-15-33-36(5)19-24)16-31-26(34-27)22-10-6-9-21(12-22)23-14-32-35(4)18-23/h6,9-10,12,14-16,18-20H,7-8,11,13,17H2,1-5H3,(H,30,31,34)
InChIKeyBMRQURVCOLLRFY-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.00
Rot. Bonds6

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

tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 121347772) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID121347772
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Nametert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)cn1
InChIInChI=1S/C29H36N8O2/c1-29(2,3)39-28(38)37-11-7-8-20(17-37)13-30-27-25(24-15-33-36(5)19-24)16-31-26(34-27)22-10-6-9-21(12-22)23-14-32-35(4)18-23/h6,9-10,12,14-16,18-20H,7-8,11,13,17H2,1-5H3,(H,30,31,34)
InChIKeyBMRQURVCOLLRFY-UHFFFAOYSA-N
XLogP5.00
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 121347772) is tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)cn1.
What is the InChIKey of tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is BMRQURVCOLLRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-29(2,3)39-28(38)37-11-7-8-20(17-37)13-30-27-25(24-15-33-36(5)19-24)16-31-26(34-27)22-10-6-9-21(12-22)23-14-32-35(4)18-23/h6,9-10,12,14-16,18-20H,7-8,11,13,17H2,1-5H3,(H,30,31,34).
What are the key properties of tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 528.66 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121347772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).