5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine

C28H37N7O3 — CID 170121746

IUPAC5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine
SMILESCC1OCCC1NCc1cnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1
InChIInChI=1S/C28H37N7O3/c1-19-24(6-11-37-19)31-16-20-17-32-28(33-18-20)34-21-2-4-23(5-3-21)38-26-15-22(35-9-12-36-13-10-35)14-25-27(26)30-8-7-29-25/h7-8,14-15,17-19,21,23-24,31H,2-6,9-13,16H2,1H3,(H,32,33,34)
InChIKeyKHRIYBGMXNVRQB-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.33
Rot. Bonds8

About 5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine

5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine (PubChem CID 170121746) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine
PubChem CID170121746
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC Name5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine
SMILESCC1OCCC1NCc1cnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1
InChIInChI=1S/C28H37N7O3/c1-19-24(6-11-37-19)31-16-20-17-32-28(33-18-20)34-21-2-4-23(5-3-21)38-26-15-22(35-9-12-36-13-10-35)14-25-27(26)30-8-7-29-25/h7-8,14-15,17-19,21,23-24,31H,2-6,9-13,16H2,1H3,(H,32,33,34)
InChIKeyKHRIYBGMXNVRQB-UHFFFAOYSA-N
XLogP3.33
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine?
The IUPAC name of 5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine (CID 170121746) is 5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine?
The canonical SMILES for 5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine is CC1OCCC1NCc1cnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1.
What is the InChIKey of 5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine?
The InChIKey is KHRIYBGMXNVRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-19-24(6-11-37-19)31-16-20-17-32-28(33-18-20)34-21-2-4-23(5-3-21)38-26-15-22(35-9-12-36-13-10-35)14-25-27(26)30-8-7-29-25/h7-8,14-15,17-19,21,23-24,31H,2-6,9-13,16H2,1H3,(H,32,33,34).
What are the key properties of 5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine?
5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine has a molecular weight of 519.65 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methyloxolan-3-yl)amino]methyl]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 170121746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).