6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine

C29H32F2N8O4 — CID 86690892

IUPAC6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(C(F)(F)c2cccc([N+](=O)[O-])c2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C29H32F2N8O4/c1-36-11-13-37(14-12-36)20-9-10-22(23(17-20)42-2)33-28-34-26(29(30,31)19-6-5-7-21(16-19)39(40)41)25-27(35-28)38(18-32-25)24-8-3-4-15-43-24/h5-7,9-10,16-18,24H,3-4,8,11-15H2,1-2H3,(H,33,34,35)
InChIKeyAUWKFSHWTXNZJG-UHFFFAOYSA-N
MW594.62 g/mol
LogP5.08
Rot. Bonds8

About 6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine

6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine (PubChem CID 86690892) has the molecular formula C29H32F2N8O4 and a molecular weight of 594.62 g/mol. Its IUPAC name is 6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine.

Molecular Properties

Compound Name6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine
PubChem CID86690892
Molecular FormulaC29H32F2N8O4
Molecular Weight594.62 g/mol
Exact Mass594.25
IUPAC Name6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(C(F)(F)c2cccc([N+](=O)[O-])c2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C29H32F2N8O4/c1-36-11-13-37(14-12-36)20-9-10-22(23(17-20)42-2)33-28-34-26(29(30,31)19-6-5-7-21(16-19)39(40)41)25-27(35-28)38(18-32-25)24-8-3-4-15-43-24/h5-7,9-10,16-18,24H,3-4,8,11-15H2,1-2H3,(H,33,34,35)
InChIKeyAUWKFSHWTXNZJG-UHFFFAOYSA-N
XLogP5.08
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-cyclohexyl-2-N-[4-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine
CID 69181574
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-7-methoxy-6-nitro-5H-pyrimido[5,4-b]indole
CID 11454150
1-[4-[4-[[4-Imidazo[1,2-a]pyridin-3-yl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56683651
6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]phenyl]-7H-purine-2,6-diamine
CID 68525981
6-N-cyclohexyl-2-N-[2-methoxy-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]phenyl]-7H-purine-2,6-diamine
CID 68750996
6-N-cyclohexyl-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-7H-purine-2,6-diamine
CID 68756546
US11111233, Example 54
CID 134228503
6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine
CID 70686252
US11111233, Example 55
CID 134228504
US11111233, Example 57
CID 134228505
US11111233, Example 59
CID 134228533
US11111233, Example 58
CID 134228524

Frequently Asked Questions

What is the IUPAC name of 6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine?
The IUPAC name of 6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine (CID 86690892) is 6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine.
What is the SMILES notation for 6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine?
The canonical SMILES for 6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(C(F)(F)c2cccc([N+](=O)[O-])c2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of 6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine?
The InChIKey is AUWKFSHWTXNZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O4/c1-36-11-13-37(14-12-36)20-9-10-22(23(17-20)42-2)33-28-34-26(29(30,31)19-6-5-7-21(16-19)39(40)41)25-27(35-28)38(18-32-25)24-8-3-4-15-43-24/h5-7,9-10,16-18,24H,3-4,8,11-15H2,1-2H3,(H,33,34,35).
What are the key properties of 6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine?
6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine has a molecular weight of 594.62 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-9-(oxan-2-yl)purin-2-amine is sourced from PubChem (CID 86690892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).