1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H30N6O2 — CID 137260732

IUPAC1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(C(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)N2CCCC2)cc1
InChIInChI=1S/C22H30N6O2/c1-22(2,3)28-19-17(13-24-28)20(29)26-21(25-19)23-14-18(27-11-5-6-12-27)15-7-9-16(30-4)10-8-15/h7-10,13,18H,5-6,11-12,14H2,1-4H3,(H2,23,25,26,29)
InChIKeyUANBYVDWRRDZQR-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.13
Rot. Bonds6

About 1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137260732) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137260732
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(C(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)N2CCCC2)cc1
InChIInChI=1S/C22H30N6O2/c1-22(2,3)28-19-17(13-24-28)20(29)26-21(25-19)23-14-18(27-11-5-6-12-27)15-7-9-16(30-4)10-8-15/h7-10,13,18H,5-6,11-12,14H2,1-4H3,(H2,23,25,26,29)
InChIKeyUANBYVDWRRDZQR-UHFFFAOYSA-N
XLogP3.13
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

1-tert-butyl-6-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260781
1-tert-butyl-6-[(4-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260750
1-tert-butyl-6-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261099
1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260867
1-tert-butyl-6-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261300
1-tert-butyl-6-[2-(2-methoxyphenyl)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261684
1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137262893
1-tert-butyl-6-[(1-methoxycyclobutyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137273788
1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137249009
1-tert-butyl-6-(1,2-diphenylethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137269837
1-tert-butyl-6-[(1-propan-2-ylpiperidin-4-yl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260834
1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260895

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137260732) is 1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(C(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)N2CCCC2)cc1.
What is the InChIKey of 1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is UANBYVDWRRDZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-22(2,3)28-19-17(13-24-28)20(29)26-21(25-19)23-14-18(27-11-5-6-12-27)15-7-9-16(30-4)10-8-15/h7-10,13,18H,5-6,11-12,14H2,1-4H3,(H2,23,25,26,29).
What are the key properties of 1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 410.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137260732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).