2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide

C27H26F2N8O2 — CID 170576105

IUPAC2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide
SMILESCc1ccc(NC(=O)N2CCCO2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.FC1=CC(F)CC=C1
InChIInChI=1S/C21H20N8O2.C6H6F2/c1-13-5-6-14(27-21(30)29-8-3-9-31-29)10-16(13)28-19-15(4-2-7-22-19)17-18-20(25-11-23-17)26-12-24-18;7-5-2-1-3-6(8)4-5/h2,4-7,10-12H,3,8-9H2,1H3,(H,22,28)(H,27,30)(H,23,24,25,26);1-2,4,6H,3H2
InChIKeyOKYNNIMPWLLSKS-UHFFFAOYSA-N
MW532.56 g/mol
LogP5.77
Rot. Bonds4

About 2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide

2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide (PubChem CID 170576105) has the molecular formula C27H26F2N8O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is 2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide.

Molecular Properties

Compound Name2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide
PubChem CID170576105
Molecular FormulaC27H26F2N8O2
Molecular Weight532.56 g/mol
Exact Mass532.21
IUPAC Name2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide
SMILESCc1ccc(NC(=O)N2CCCO2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.FC1=CC(F)CC=C1
InChIInChI=1S/C21H20N8O2.C6H6F2/c1-13-5-6-14(27-21(30)29-8-3-9-31-29)10-16(13)28-19-15(4-2-7-22-19)17-18-20(25-11-23-17)26-12-24-18;7-5-2-1-3-6(8)4-5/h2,4-7,10-12H,3,8-9H2,1H3,(H,22,28)(H,27,30)(H,23,24,25,26);1-2,4,6H,3H2
InChIKeyOKYNNIMPWLLSKS-UHFFFAOYSA-N
XLogP5.77
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide?
The IUPAC name of 2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide (CID 170576105) is 2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide.
What is the SMILES notation for 2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide?
The canonical SMILES for 2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide is Cc1ccc(NC(=O)N2CCCO2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.FC1=CC(F)CC=C1.
What is the InChIKey of 2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide?
The InChIKey is OKYNNIMPWLLSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2.C6H6F2/c1-13-5-6-14(27-21(30)29-8-3-9-31-29)10-16(13)28-19-15(4-2-7-22-19)17-18-20(25-11-23-17)26-12-24-18;7-5-2-1-3-6(8)4-5/h2,4-7,10-12H,3,8-9H2,1H3,(H,22,28)(H,27,30)(H,23,24,25,26);1-2,4,6H,3H2.
What are the key properties of 2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide?
2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide has a molecular weight of 532.56 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide is sourced from PubChem (CID 170576105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).