5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine

C27H35FN8O2 — CID 121335989

IUPAC5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine
SMILESCN1CCN(c2ncnc(NC3CCC(Oc4cc(N5CCOCC5)cc5nccnc45)CC3)c2F)CC1
InChIInChI=1S/C27H35FN8O2/c1-34-8-10-36(11-9-34)27-24(28)26(31-18-32-27)33-19-2-4-21(5-3-19)38-23-17-20(35-12-14-37-15-13-35)16-22-25(23)30-7-6-29-22/h6-7,16-19,21H,2-5,8-15H2,1H3,(H,31,32,33)
InChIKeyIQAVKEYFFRFZNP-UHFFFAOYSA-N
MW522.63 g/mol
LogP2.95
Rot. Bonds6

About 5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine

5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine (PubChem CID 121335989) has the molecular formula C27H35FN8O2 and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine
PubChem CID121335989
Molecular FormulaC27H35FN8O2
Molecular Weight522.63 g/mol
Exact Mass522.29
IUPAC Name5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine
SMILESCN1CCN(c2ncnc(NC3CCC(Oc4cc(N5CCOCC5)cc5nccnc45)CC3)c2F)CC1
InChIInChI=1S/C27H35FN8O2/c1-34-8-10-36(11-9-34)27-24(28)26(31-18-32-27)33-19-2-4-21(5-3-19)38-23-17-20(35-12-14-37-15-13-35)16-22-25(23)30-7-6-29-22/h6-7,16-19,21H,2-5,8-15H2,1H3,(H,31,32,33)
InChIKeyIQAVKEYFFRFZNP-UHFFFAOYSA-N
XLogP2.95
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine (CID 121335989) is 5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine is CN1CCN(c2ncnc(NC3CCC(Oc4cc(N5CCOCC5)cc5nccnc45)CC3)c2F)CC1.
What is the InChIKey of 5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
The InChIKey is IQAVKEYFFRFZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN8O2/c1-34-8-10-36(11-9-34)27-24(28)26(31-18-32-27)33-19-2-4-21(5-3-19)38-23-17-20(35-12-14-37-15-13-35)16-22-25(23)30-7-6-29-22/h6-7,16-19,21H,2-5,8-15H2,1H3,(H,31,32,33).
What are the key properties of 5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine has a molecular weight of 522.63 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(4-methylpiperazin-1-yl)-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 121335989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).