tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate

C17H23N5O2 — CID 121366909

IUPACtert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate
SMILESC=C1CC(c2cc(N)n3nccc3n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N5O2/c1-11-9-12(6-8-21(11)16(23)24-17(2,3)4)13-10-14(18)22-15(20-13)5-7-19-22/h5,7,10,12H,1,6,8-9,18H2,2-4H3
InChIKeyXOQPBIHBIQUHMQ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate

tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate (PubChem CID 121366909) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate
PubChem CID121366909
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Nametert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate
SMILESC=C1CC(c2cc(N)n3nccc3n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23N5O2/c1-11-9-12(6-8-21(11)16(23)24-17(2,3)4)13-10-14(18)22-15(20-13)5-7-19-22/h5,7,10,12H,1,6,8-9,18H2,2-4H3
InChIKeyXOQPBIHBIQUHMQ-UHFFFAOYSA-N
XLogP2.94
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate (CID 121366909) is tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate is C=C1CC(c2cc(N)n3nccc3n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate?
The InChIKey is XOQPBIHBIQUHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-11-9-12(6-8-21(11)16(23)24-17(2,3)4)13-10-14(18)22-15(20-13)5-7-19-22/h5,7,10,12H,1,6,8-9,18H2,2-4H3.
What are the key properties of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate?
tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)-2-methylidenepiperidine-1-carboxylate is sourced from PubChem (CID 121366909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).