2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C22H31N7S — CID 46953382

IUPAC2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCSc1ncc(CN2CCC(c3cc(N)n4nc(C(C)(C)C)cc4n3)CC2)cn1
InChIInChI=1S/C22H31N7S/c1-5-30-21-24-12-15(13-25-21)14-28-8-6-16(7-9-28)17-10-19(23)29-20(26-17)11-18(27-29)22(2,3)4/h10-13,16H,5-9,14,23H2,1-4H3
InChIKeyNGPPGDLUCODZBS-UHFFFAOYSA-N
MW425.61 g/mol
LogP3.89
Rot. Bonds5

About 2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 46953382) has the molecular formula C22H31N7S and a molecular weight of 425.61 g/mol. Its IUPAC name is 2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID46953382
Molecular FormulaC22H31N7S
Molecular Weight425.61 g/mol
Exact Mass425.24
IUPAC Name2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCSc1ncc(CN2CCC(c3cc(N)n4nc(C(C)(C)C)cc4n3)CC2)cn1
InChIInChI=1S/C22H31N7S/c1-5-30-21-24-12-15(13-25-21)14-28-8-6-16(7-9-28)17-10-19(23)29-20(26-17)11-18(27-29)22(2,3)4/h10-13,16H,5-9,14,23H2,1-4H3
InChIKeyNGPPGDLUCODZBS-UHFFFAOYSA-N
XLogP3.89
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 46953382) is 2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CCSc1ncc(CN2CCC(c3cc(N)n4nc(C(C)(C)C)cc4n3)CC2)cn1.
What is the InChIKey of 2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NGPPGDLUCODZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7S/c1-5-30-21-24-12-15(13-25-21)14-28-8-6-16(7-9-28)17-10-19(23)29-20(26-17)11-18(27-29)22(2,3)4/h10-13,16H,5-9,14,23H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 425.61 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 46953382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).