5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C21H27F3N10O — CID 45378014

IUPAC5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C21H27F3N10O/c1-12-9-33(10-13(2)28-12)20-29-15-17(32-3-5-35-6-4-32)30-16(14-7-26-19(25)27-8-14)31-18(15)34(20)11-21(22,23)24/h7-8,12-13,28H,3-6,9-11H2,1-2H3,(H2,25,26,27)/t12-,13+
InChIKeyCJDSOUWTOOHOHZ-BETUJISGSA-N
MW492.51 g/mol
LogP1.45
Rot. Bonds4

About 5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 45378014) has the molecular formula C21H27F3N10O and a molecular weight of 492.51 g/mol. Its IUPAC name is 5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID45378014
Molecular FormulaC21H27F3N10O
Molecular Weight492.51 g/mol
Exact Mass492.23
IUPAC Name5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C21H27F3N10O/c1-12-9-33(10-13(2)28-12)20-29-15-17(32-3-5-35-6-4-32)30-16(14-7-26-19(25)27-8-14)31-18(15)34(20)11-21(22,23)24/h7-8,12-13,28H,3-6,9-11H2,1-2H3,(H2,25,26,27)/t12-,13+
InChIKeyCJDSOUWTOOHOHZ-BETUJISGSA-N
XLogP1.45
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 45378014) is 5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is C[C@@H]1CN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)F)C[C@H](C)N1.
What is the InChIKey of 5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is CJDSOUWTOOHOHZ-BETUJISGSA-N. The full InChI is InChI=1S/C21H27F3N10O/c1-12-9-33(10-13(2)28-12)20-29-15-17(32-3-5-35-6-4-32)30-16(14-7-26-19(25)27-8-14)31-18(15)34(20)11-21(22,23)24/h7-8,12-13,28H,3-6,9-11H2,1-2H3,(H2,25,26,27)/t12-,13+.
What are the key properties of 5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 492.51 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 45378014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).