(3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine

C18H23F2N7O2 — CID 121334405

IUPAC(3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(-c2cncnc2C(F)F)nc(N2CCOC[C@@H]2C)n1
InChIInChI=1S/C18H23F2N7O2/c1-11-8-28-5-3-26(11)17-23-16(13-7-21-10-22-14(13)15(19)20)24-18(25-17)27-4-6-29-9-12(27)2/h7,10-12,15H,3-6,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyJIBYKZRSPIVEDK-RYUDHWBXSA-N
MW407.43 g/mol
LogP1.72
Rot. Bonds4

About (3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine

(3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine (PubChem CID 121334405) has the molecular formula C18H23F2N7O2 and a molecular weight of 407.43 g/mol. Its IUPAC name is (3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
PubChem CID121334405
Molecular FormulaC18H23F2N7O2
Molecular Weight407.43 g/mol
Exact Mass407.19
IUPAC Name(3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(-c2cncnc2C(F)F)nc(N2CCOC[C@@H]2C)n1
InChIInChI=1S/C18H23F2N7O2/c1-11-8-28-5-3-26(11)17-23-16(13-7-21-10-22-14(13)15(19)20)24-18(25-17)27-4-6-29-9-12(27)2/h7,10-12,15H,3-6,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyJIBYKZRSPIVEDK-RYUDHWBXSA-N
XLogP1.72
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine (CID 121334405) is (3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(-c2cncnc2C(F)F)nc(N2CCOC[C@@H]2C)n1.
What is the InChIKey of (3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine?
The InChIKey is JIBYKZRSPIVEDK-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H23F2N7O2/c1-11-8-28-5-3-26(11)17-23-16(13-7-21-10-22-14(13)15(19)20)24-18(25-17)27-4-6-29-9-12(27)2/h7,10-12,15H,3-6,8-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine?
(3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine has a molecular weight of 407.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 121334405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).