1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine

C26H32Cl2N10O2 — CID 59343091

IUPAC1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
SMILESClc1nc(NC2CCC(Nc3nc(Cl)nc4c3ncn4C3CCCCO3)CC2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C26H32Cl2N10O2/c27-25-33-21(19-23(35-25)37(13-29-19)17-5-1-3-11-39-17)31-15-7-9-16(10-8-15)32-22-20-24(36-26(28)34-22)38(14-30-20)18-6-2-4-12-40-18/h13-18H,1-12H2,(H,31,33,35)(H,32,34,36)
InChIKeySRIAOMWCOZTYCD-UHFFFAOYSA-N
MW587.52 g/mol
LogP5.51
Rot. Bonds6

About 1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine

1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine (PubChem CID 59343091) has the molecular formula C26H32Cl2N10O2 and a molecular weight of 587.52 g/mol. Its IUPAC name is 1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
PubChem CID59343091
Molecular FormulaC26H32Cl2N10O2
Molecular Weight587.52 g/mol
Exact Mass586.21
IUPAC Name1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
SMILESClc1nc(NC2CCC(Nc3nc(Cl)nc4c3ncn4C3CCCCO3)CC2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C26H32Cl2N10O2/c27-25-33-21(19-23(35-25)37(13-29-19)17-5-1-3-11-39-17)31-15-7-9-16(10-8-15)32-22-20-24(36-26(28)34-22)38(14-30-20)18-6-2-4-12-40-18/h13-18H,1-12H2,(H,31,33,35)(H,32,34,36)
InChIKeySRIAOMWCOZTYCD-UHFFFAOYSA-N
XLogP5.51
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 141152403
2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine
CID 175035843
2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
CID 146574717
2-chloro-N-cyclohexyl-9-(oxan-2-yl)purin-6-amine;2-chloro-N-cyclohexyl-7H-purin-6-amine;3,4-dihydro-2H-pyran;methane;oxolane
CID 159649220
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987
2-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,2-diamine
CID 146575258
6-chloro-N-cyclohexyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118518117
3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
CID 146575151
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine (CID 59343091) is 1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine is Clc1nc(NC2CCC(Nc3nc(Cl)nc4c3ncn4C3CCCCO3)CC2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of 1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine?
The InChIKey is SRIAOMWCOZTYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N10O2/c27-25-33-21(19-23(35-25)37(13-29-19)17-5-1-3-11-39-17)31-15-7-9-16(10-8-15)32-22-20-24(36-26(28)34-22)38(14-30-20)18-6-2-4-12-40-18/h13-18H,1-12H2,(H,31,33,35)(H,32,34,36).
What are the key properties of 1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine?
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine has a molecular weight of 587.52 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 59343091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).