6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine

C29H43N9O4S — CID 69181135

IUPAC6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(S(=O)(=O)CCCN3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C29H43N9O4S/c1-41-25-20-23(37-11-13-38(14-12-37)43(39,40)19-5-10-36-15-17-42-18-16-36)8-9-24(25)33-29-34-27-26(30-21-31-27)28(35-29)32-22-6-3-2-4-7-22/h8-9,20-22H,2-7,10-19H2,1H3,(H3,30,31,32,33,34,35)
InChIKeyQAURCZMNSYPBDT-UHFFFAOYSA-N
MW613.79 g/mol
LogP3.02
Rot. Bonds11

About 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine

6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine (PubChem CID 69181135) has the molecular formula C29H43N9O4S and a molecular weight of 613.79 g/mol. Its IUPAC name is 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine
PubChem CID69181135
Molecular FormulaC29H43N9O4S
Molecular Weight613.79 g/mol
Exact Mass613.32
IUPAC Name6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine
SMILESCOc1cc(N2CCN(S(=O)(=O)CCCN3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C29H43N9O4S/c1-41-25-20-23(37-11-13-38(14-12-37)43(39,40)19-5-10-36-15-17-42-18-16-36)8-9-24(25)33-29-34-27-26(30-21-31-27)28(35-29)32-22-6-3-2-4-7-22/h8-9,20-22H,2-7,10-19H2,1H3,(H3,30,31,32,33,34,35)
InChIKeyQAURCZMNSYPBDT-UHFFFAOYSA-N
XLogP3.02
TPSA140.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.79
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine (CID 69181135) is 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine is COc1cc(N2CCN(S(=O)(=O)CCCN3CCOCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
The InChIKey is QAURCZMNSYPBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N9O4S/c1-41-25-20-23(37-11-13-38(14-12-37)43(39,40)19-5-10-36-15-17-42-18-16-36)8-9-24(25)33-29-34-27-26(30-21-31-27)28(35-29)32-22-6-3-2-4-7-22/h8-9,20-22H,2-7,10-19H2,1H3,(H3,30,31,32,33,34,35).
What are the key properties of 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine?
6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine has a molecular weight of 613.79 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(3-morpholin-4-ylpropylsulfonyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 69181135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).