4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one

C26H35N7O2 — CID 71289205

IUPAC4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one
SMILESCCCCNc1ncc2c(-c3ccc(N4CCOCC4=O)cc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C26H35N7O2/c1-2-3-12-28-26-29-15-22-24(19-6-10-21(11-7-19)32-13-14-35-17-23(32)34)31-33(25(22)30-26)16-18-4-8-20(27)9-5-18/h6-7,10-11,15,18,20H,2-5,8-9,12-14,16-17,27H2,1H3,(H,28,29,30)
InChIKeyNMNFFBOFPSAYQW-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.59
Rot. Bonds8

About 4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one

4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one (PubChem CID 71289205) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one
PubChem CID71289205
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one
SMILESCCCCNc1ncc2c(-c3ccc(N4CCOCC4=O)cc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C26H35N7O2/c1-2-3-12-28-26-29-15-22-24(19-6-10-21(11-7-19)32-13-14-35-17-23(32)34)31-33(25(22)30-26)16-18-4-8-20(27)9-5-18/h6-7,10-11,15,18,20H,2-5,8-9,12-14,16-17,27H2,1H3,(H,28,29,30)
InChIKeyNMNFFBOFPSAYQW-UHFFFAOYSA-N
XLogP3.59
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one?
The IUPAC name of 4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one (CID 71289205) is 4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one?
The canonical SMILES for 4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one is CCCCNc1ncc2c(-c3ccc(N4CCOCC4=O)cc3)nn(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one?
The InChIKey is NMNFFBOFPSAYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-2-3-12-28-26-29-15-22-24(19-6-10-21(11-7-19)32-13-14-35-17-23(32)34)31-33(25(22)30-26)16-18-4-8-20(27)9-5-18/h6-7,10-11,15,18,20H,2-5,8-9,12-14,16-17,27H2,1H3,(H,28,29,30).
What are the key properties of 4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one?
4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one has a molecular weight of 477.61 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]morpholin-3-one is sourced from PubChem (CID 71289205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).