(2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol

C25H32FN7O3 — CID 121335828

IUPAC(2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1ncnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)c1F
InChIInChI=1S/C25H32FN7O3/c1-16(14-34)31-24-22(26)25(30-15-29-24)32-17-2-4-19(5-3-17)36-21-13-18(33-8-10-35-11-9-33)12-20-23(21)28-7-6-27-20/h6-7,12-13,15-17,19,34H,2-5,8-11,14H2,1H3,(H2,29,30,31,32)/t16-,17?,19?/m1/s1
InChIKeyGTCQTEPHTWRNHT-LRYGQEGESA-N
MW497.58 g/mol
LogP2.99
Rot. Bonds8

About (2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 121335828) has the molecular formula C25H32FN7O3 and a molecular weight of 497.58 g/mol. Its IUPAC name is (2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID121335828
Molecular FormulaC25H32FN7O3
Molecular Weight497.58 g/mol
Exact Mass497.26
IUPAC Name(2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1ncnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)c1F
InChIInChI=1S/C25H32FN7O3/c1-16(14-34)31-24-22(26)25(30-15-29-24)32-17-2-4-19(5-3-17)36-21-13-18(33-8-10-35-11-9-33)12-20-23(21)28-7-6-27-20/h6-7,12-13,15-17,19,34H,2-5,8-11,14H2,1H3,(H2,29,30,31,32)/t16-,17?,19?/m1/s1
InChIKeyGTCQTEPHTWRNHT-LRYGQEGESA-N
XLogP2.99
TPSA117.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol (CID 121335828) is (2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol is C[C@H](CO)Nc1ncnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)c1F.
What is the InChIKey of (2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is GTCQTEPHTWRNHT-LRYGQEGESA-N. The full InChI is InChI=1S/C25H32FN7O3/c1-16(14-34)31-24-22(26)25(30-15-29-24)32-17-2-4-19(5-3-17)36-21-13-18(33-8-10-35-11-9-33)12-20-23(21)28-7-6-27-20/h6-7,12-13,15-17,19,34H,2-5,8-11,14H2,1H3,(H2,29,30,31,32)/t16-,17?,19?/m1/s1.
What are the key properties of (2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 497.58 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 121335828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).