6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine

C26H37N9O — CID 46926827

IUPAC6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine
SMILESCc1nc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C26H37N9O/c1-18-21(7-8-22(29-18)35-11-9-20(10-12-35)34-13-15-36-16-14-34)31-26-32-24-23(27-17-28-24)25(33-26)30-19-5-3-2-4-6-19/h7-8,17,19-20H,2-6,9-16H2,1H3,(H3,27,28,30,31,32,33)
InChIKeyJIFBHAWYVYLQQM-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.85
Rot. Bonds6

About 6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine

6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine (PubChem CID 46926827) has the molecular formula C26H37N9O and a molecular weight of 491.64 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine
PubChem CID46926827
Molecular FormulaC26H37N9O
Molecular Weight491.64 g/mol
Exact Mass491.31
IUPAC Name6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine
SMILESCc1nc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C26H37N9O/c1-18-21(7-8-22(29-18)35-11-9-20(10-12-35)34-13-15-36-16-14-34)31-26-32-24-23(27-17-28-24)25(33-26)30-19-5-3-2-4-6-19/h7-8,17,19-20H,2-6,9-16H2,1H3,(H3,27,28,30,31,32,33)
InChIKeyJIFBHAWYVYLQQM-UHFFFAOYSA-N
XLogP3.85
TPSA107.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine (CID 46926827) is 6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine is Cc1nc(N2CCC(N3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine?
The InChIKey is JIFBHAWYVYLQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N9O/c1-18-21(7-8-22(29-18)35-11-9-20(10-12-35)34-13-15-36-16-14-34)31-26-32-24-23(27-17-28-24)25(33-26)30-19-5-3-2-4-6-19/h7-8,17,19-20H,2-6,9-16H2,1H3,(H3,27,28,30,31,32,33).
What are the key properties of 6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine?
6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine has a molecular weight of 491.64 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexyl-2-N-[2-methyl-6-(4-morpholin-4-ylpiperidin-1-yl)-3-pyridinyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 46926827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).