1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine

C24H29N7OS — CID 146174239

IUPAC1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCC(Oc1nc(N)c2cnn(Cc3ccc(CN4CCCC4)cc3)c2n1)c1cncs1
InChIInChI=1S/C24H29N7OS/c1-2-5-20(21-13-26-16-33-21)32-24-28-22(25)19-12-27-31(23(19)29-24)15-18-8-6-17(7-9-18)14-30-10-3-4-11-30/h6-9,12-13,16,20H,2-5,10-11,14-15H2,1H3,(H2,25,28,29)
InChIKeyDGYUHXAOWOHUSL-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.43
Rot. Bonds9

About 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine

1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146174239) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146174239
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC Name1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCC(Oc1nc(N)c2cnn(Cc3ccc(CN4CCCC4)cc3)c2n1)c1cncs1
InChIInChI=1S/C24H29N7OS/c1-2-5-20(21-13-26-16-33-21)32-24-28-22(25)19-12-27-31(23(19)29-24)15-18-8-6-17(7-9-18)14-30-10-3-4-11-30/h6-9,12-13,16,20H,2-5,10-11,14-15H2,1H3,(H2,25,28,29)
InChIKeyDGYUHXAOWOHUSL-UHFFFAOYSA-N
XLogP4.43
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[(1R)-1-pyridin-4-ylbutoxy]-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146188081
6-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 134561023
6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146188039
6-[(3R)-1-methoxyhexan-3-yl]oxy-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146171807
[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-yl] carbamate
CID 175111264
(3R)-3-[4-amino-6-bromo-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]oxyhexan-1-ol
CID 146187762
2-amino-N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]acetamide
CID 147544626
decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
CID 147420907
4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 146171816
6-(pyridin-4-ylmethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146171834
4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 146187717
6-(pyridin-4-ylmethoxy)-1-(7-pyrrolidin-1-ylheptyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 146174212

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine (CID 146174239) is 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine is CCCC(Oc1nc(N)c2cnn(Cc3ccc(CN4CCCC4)cc3)c2n1)c1cncs1.
What is the InChIKey of 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DGYUHXAOWOHUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-2-5-20(21-13-26-16-33-21)32-24-28-22(25)19-12-27-31(23(19)29-24)15-18-8-6-17(7-9-18)14-30-10-3-4-11-30/h6-9,12-13,16,20H,2-5,10-11,14-15H2,1H3,(H2,25,28,29).
What are the key properties of 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 463.61 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-[1-(1,3-thiazol-5-yl)butoxy]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146174239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).