2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C17H26N4O2 — CID 98075797

IUPAC2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC[C@H](NC[C@@H]1CCOC1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C17H26N4O2/c1-11(18-9-12-5-6-23-10-12)13-7-16(22)21-15(19-13)8-14(20-21)17(2,3)4/h7-8,11-12,18,20H,5-6,9-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyLUCDRPGUZZZJDQ-RYUDHWBXSA-N
MW318.42 g/mol
LogP2.01
Rot. Bonds4

About 2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98075797) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98075797
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC[C@H](NC[C@@H]1CCOC1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1
InChIInChI=1S/C17H26N4O2/c1-11(18-9-12-5-6-23-10-12)13-7-16(22)21-15(19-13)8-14(20-21)17(2,3)4/h7-8,11-12,18,20H,5-6,9-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyLUCDRPGUZZZJDQ-RYUDHWBXSA-N
XLogP2.01
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98075797) is 2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is C[C@H](NC[C@@H]1CCOC1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1.
What is the InChIKey of 2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LUCDRPGUZZZJDQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-11(18-9-12-5-6-23-10-12)13-7-16(22)21-15(19-13)8-14(20-21)17(2,3)4/h7-8,11-12,18,20H,5-6,9-10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of 2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 318.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(1S)-1-[[(3S)-oxolan-3-yl]methylamino]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98075797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).