1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine

C22H31N9 — CID 70696471

IUPAC1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C22H31N9/c1-24-22-27-13-18-20(16-4-7-19(26-12-16)30-10-8-25-9-11-30)29-31(21(18)28-22)14-15-2-5-17(23)6-3-15/h4,7,12-13,15,17,25H,2-3,5-6,8-11,14,23H2,1H3,(H,24,27,28)
InChIKeyISZNFBSZRWOLFS-UHFFFAOYSA-N
MW421.55 g/mol
LogP1.86
Rot. Bonds5

About 1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 70696471) has the molecular formula C22H31N9 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID70696471
Molecular FormulaC22H31N9
Molecular Weight421.55 g/mol
Exact Mass421.27
IUPAC Name1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C22H31N9/c1-24-22-27-13-18-20(16-4-7-19(26-12-16)30-10-8-25-9-11-30)29-31(21(18)28-22)14-15-2-5-17(23)6-3-15/h4,7,12-13,15,17,25H,2-3,5-6,8-11,14,23H2,1H3,(H,24,27,28)
InChIKeyISZNFBSZRWOLFS-UHFFFAOYSA-N
XLogP1.86
TPSA109.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 70696471) is 1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine is CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is ISZNFBSZRWOLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9/c1-24-22-27-13-18-20(16-4-7-19(26-12-16)30-10-8-25-9-11-30)29-31(21(18)28-22)14-15-2-5-17(23)6-3-15/h4,7,12-13,15,17,25H,2-3,5-6,8-11,14,23H2,1H3,(H,24,27,28).
What are the key properties of 1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 421.55 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminocyclohexyl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 70696471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).