4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine

C18H22F2N8O2 — CID 162654812

IUPAC4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3C[C@H]4CC[C@@H](C3)O4)n2)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O2/c19-14(20)13-12(7-22-16(21)23-13)15-24-17(27-3-5-29-6-4-27)26-18(25-15)28-8-10-1-2-11(9-28)30-10/h7,10-11,14H,1-6,8-9H2,(H2,21,22,23)/t10-,11+
InChIKeyLQGAWYMZNALSQI-PHIMTYICSA-N
MW420.42 g/mol
LogP1.05
Rot. Bonds4

About 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine

4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine (PubChem CID 162654812) has the molecular formula C18H22F2N8O2 and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine
PubChem CID162654812
Molecular FormulaC18H22F2N8O2
Molecular Weight420.42 g/mol
Exact Mass420.18
IUPAC Name4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3C[C@H]4CC[C@@H](C3)O4)n2)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O2/c19-14(20)13-12(7-22-16(21)23-13)15-24-17(27-3-5-29-6-4-27)26-18(25-15)28-8-10-1-2-11(9-28)30-10/h7,10-11,14H,1-6,8-9H2,(H2,21,22,23)/t10-,11+
InChIKeyLQGAWYMZNALSQI-PHIMTYICSA-N
XLogP1.05
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine (CID 162654812) is 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)nc(N3C[C@H]4CC[C@@H](C3)O4)n2)c(C(F)F)n1.
What is the InChIKey of 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The InChIKey is LQGAWYMZNALSQI-PHIMTYICSA-N. The full InChI is InChI=1S/C18H22F2N8O2/c19-14(20)13-12(7-22-16(21)23-13)15-24-17(27-3-5-29-6-4-27)26-18(25-15)28-8-10-1-2-11(9-28)30-10/h7,10-11,14H,1-6,8-9H2,(H2,21,22,23)/t10-,11+.
What are the key properties of 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine?
4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine has a molecular weight of 420.42 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-[4-morpholin-4-yl-6-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-1,3,5-triazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 162654812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).