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

C20H25F3N10O — CID 59333535

IUPAC5-[8-[(3S)-3-methylpiperazin-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)CCN1
InChIInChI=1S/C20H25F3N10O/c1-12-10-32(3-2-25-12)19-28-14-16(31-4-6-34-7-5-31)29-15(13-8-26-18(24)27-9-13)30-17(14)33(19)11-20(21,22)23/h8-9,12,25H,2-7,10-11H2,1H3,(H2,24,26,27)/t12-/m0/s1
InChIKeyPHMYXUPOFOVQMV-LBPRGKRZSA-N
MW478.48 g/mol
LogP1.06
Rot. Bonds4

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

5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 59333535) has the molecular formula C20H25F3N10O and a molecular weight of 478.48 g/mol. Its IUPAC name is 5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID59333535
Molecular FormulaC20H25F3N10O
Molecular Weight478.48 g/mol
Exact Mass478.22
IUPAC Name5-[8-[(3S)-3-methylpiperazin-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)CCN1
InChIInChI=1S/C20H25F3N10O/c1-12-10-32(3-2-25-12)19-28-14-16(31-4-6-34-7-5-31)29-15(13-8-26-18(24)27-9-13)30-17(14)33(19)11-20(21,22)23/h8-9,12,25H,2-7,10-11H2,1H3,(H2,24,26,27)/t12-/m0/s1
InChIKeyPHMYXUPOFOVQMV-LBPRGKRZSA-N
XLogP1.06
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 59333535) is 5-[8-[(3S)-3-methylpiperazin-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)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[8-[(3S)-3-methylpiperazin-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)CCN1.
What is the InChIKey of 5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is PHMYXUPOFOVQMV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25F3N10O/c1-12-10-32(3-2-25-12)19-28-14-16(31-4-6-34-7-5-31)29-15(13-8-26-18(24)27-9-13)30-17(14)33(19)11-20(21,22)23/h8-9,12,25H,2-7,10-11H2,1H3,(H2,24,26,27)/t12-/m0/s1.
What are the key properties of 5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 478.48 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).