5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine

C26H32FN7O3 — CID 90454097

IUPAC5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine
SMILESFc1cnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1NC1CCOC1
InChIInChI=1S/C26H32FN7O3/c27-21-15-30-26(33-25(21)31-18-5-10-36-16-18)32-17-1-3-20(4-2-17)37-23-14-19(34-8-11-35-12-9-34)13-22-24(23)29-7-6-28-22/h6-7,13-15,17-18,20H,1-5,8-12,16H2,(H2,30,31,32,33)
InChIKeySJROBEMBKHTQNN-UHFFFAOYSA-N
MW509.59 g/mol
LogP3.40
Rot. Bonds7

About 5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine (PubChem CID 90454097) has the molecular formula C26H32FN7O3 and a molecular weight of 509.59 g/mol. Its IUPAC name is 5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine
PubChem CID90454097
Molecular FormulaC26H32FN7O3
Molecular Weight509.59 g/mol
Exact Mass509.26
IUPAC Name5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine
SMILESFc1cnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1NC1CCOC1
InChIInChI=1S/C26H32FN7O3/c27-21-15-30-26(33-25(21)31-18-5-10-36-16-18)32-17-1-3-20(4-2-17)37-23-14-19(34-8-11-35-12-9-34)13-22-24(23)29-7-6-28-22/h6-7,13-15,17-18,20H,1-5,8-12,16H2,(H2,30,31,32,33)
InChIKeySJROBEMBKHTQNN-UHFFFAOYSA-N
XLogP3.40
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine (CID 90454097) is 5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine is Fc1cnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1NC1CCOC1.
What is the InChIKey of 5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine?
The InChIKey is SJROBEMBKHTQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O3/c27-21-15-30-26(33-25(21)31-18-5-10-36-16-18)32-17-1-3-20(4-2-17)37-23-14-19(34-8-11-35-12-9-34)13-22-24(23)29-7-6-28-22/h6-7,13-15,17-18,20H,1-5,8-12,16H2,(H2,30,31,32,33).
What are the key properties of 5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine has a molecular weight of 509.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]-4-N-(oxolan-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90454097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).