tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate

C34H44N8O2 — CID 146241163

IUPACtert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1nc2nc(C)c(C[C@@H]3CCN(c4ccc(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)cn5)cc4)C3)c(C)n2n1
InChIInChI=1S/C34H44N8O2/c1-23-30(24(2)42-32(36-23)37-25(3)38-42)19-26-13-14-41(22-26)29-10-8-28(9-11-29)31-12-7-27(20-35-31)21-39-15-17-40(18-16-39)33(43)44-34(4,5)6/h7-12,20,26H,13-19,21-22H2,1-6H3/t26-/m0/s1
InChIKeyWOWBHMFEAWJNKE-SANMLTNESA-N
MW596.78 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 146241163) has the molecular formula C34H44N8O2 and a molecular weight of 596.78 g/mol. Its IUPAC name is tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID146241163
Molecular FormulaC34H44N8O2
Molecular Weight596.78 g/mol
Exact Mass596.36
IUPAC Nametert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1nc2nc(C)c(C[C@@H]3CCN(c4ccc(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)cn5)cc4)C3)c(C)n2n1
InChIInChI=1S/C34H44N8O2/c1-23-30(24(2)42-32(36-23)37-25(3)38-42)19-26-13-14-41(22-26)29-10-8-28(9-11-29)31-12-7-27(20-35-31)21-39-15-17-40(18-16-39)33(43)44-34(4,5)6/h7-12,20,26H,13-19,21-22H2,1-6H3/t26-/m0/s1
InChIKeyWOWBHMFEAWJNKE-SANMLTNESA-N
XLogP5.23
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 146241163) is tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate is Cc1nc2nc(C)c(C[C@@H]3CCN(c4ccc(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)cn5)cc4)C3)c(C)n2n1.
What is the InChIKey of tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is WOWBHMFEAWJNKE-SANMLTNESA-N. The full InChI is InChI=1S/C34H44N8O2/c1-23-30(24(2)42-32(36-23)37-25(3)38-42)19-26-13-14-41(22-26)29-10-8-28(9-11-29)31-12-7-27(20-35-31)21-39-15-17-40(18-16-39)33(43)44-34(4,5)6/h7-12,20,26H,13-19,21-22H2,1-6H3/t26-/m0/s1.
What are the key properties of tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 596.78 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[4-[(3R)-3-[(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-1-yl]phenyl]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 146241163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).