1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine

C22H29N5O — CID 133464925

IUPAC1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1cccc(CC2CCN(c3ncnc4c3cnn4C(C)(C)C)CC2)c1
InChIInChI=1S/C22H29N5O/c1-22(2,3)27-21-19(14-25-27)20(23-15-24-21)26-10-8-16(9-11-26)12-17-6-5-7-18(13-17)28-4/h5-7,13-16H,8-12H2,1-4H3
InChIKeyXBGZWTTVVWLQMO-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.05
Rot. Bonds4

About 1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine

1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 133464925) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID133464925
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1cccc(CC2CCN(c3ncnc4c3cnn4C(C)(C)C)CC2)c1
InChIInChI=1S/C22H29N5O/c1-22(2,3)27-21-19(14-25-27)20(23-15-24-21)26-10-8-16(9-11-26)12-17-6-5-7-18(13-17)28-4/h5-7,13-16H,8-12H2,1-4H3
InChIKeyXBGZWTTVVWLQMO-UHFFFAOYSA-N
XLogP4.05
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 133464925) is 1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine is COc1cccc(CC2CCN(c3ncnc4c3cnn4C(C)(C)C)CC2)c1.
What is the InChIKey of 1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is XBGZWTTVVWLQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-22(2,3)27-21-19(14-25-27)20(23-15-24-21)26-10-8-16(9-11-26)12-17-6-5-7-18(13-17)28-4/h5-7,13-16H,8-12H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 379.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 133464925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).