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

C40H51ClF6N20O2 — CID 159974983

IUPAC5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;5-[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.C[C@H]1CNCCN1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C20H25F3N10O.C15H14ClF3N8O.C5H12N2/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;16-13-23-9-11(26-1-3-28-4-2-26)24-10(8-5-21-14(20)22-6-8)25-12(9)27(13)7-15(17,18)19;1-5-4-6-2-3-7-5/h8-9,12,25H,2-7,10-11H2,1H3,(H2,24,26,27);5-6H,1-4,7H2,(H2,20,21,22);5-7H,2-4H2,1H3/t12-;;5-/m0.0/s1
InChIKeyOFAOFMRFZBSCRB-GHSUFJOUSA-N
MW993.43 g/mol
LogP2.55
Rot. Bonds7

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

5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 159974983) has the molecular formula C40H51ClF6N20O2 and a molecular weight of 993.43 g/mol. Its IUPAC name is 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;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-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID159974983
Molecular FormulaC40H51ClF6N20O2
Molecular Weight993.43 g/mol
Exact Mass992.41
IUPAC Name5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;5-[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.C[C@H]1CNCCN1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C20H25F3N10O.C15H14ClF3N8O.C5H12N2/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;16-13-23-9-11(26-1-3-28-4-2-26)24-10(8-5-21-14(20)22-6-8)25-12(9)27(13)7-15(17,18)19;1-5-4-6-2-3-7-5/h8-9,12,25H,2-7,10-11H2,1H3,(H2,24,26,27);5-6H,1-4,7H2,(H2,20,21,22);5-7H,2-4H2,1H3/t12-;;5-/m0.0/s1
InChIKeyOFAOFMRFZBSCRB-GHSUFJOUSA-N
XLogP2.55
TPSA255.07 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.43
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine with MolForge

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Related Compounds

Paxalisib
CID 57384863
Ds-7423
CID 45378170
5-(6-Morpholin-4-yl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine
CID 162658201
US10131675, Example 76
CID 122536051
US10131675, Example 28
CID 122536072
US10131675, Example 29
CID 122536108
5-[2,6-bis[(3R)-3-methylmorpholin-4-yl]-7H-purin-8-yl]pyrimidin-2-amine
CID 71523319
US10131675, Example 18
CID 122536016
US10131675, Example 59
CID 122536052
1-[(2S)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone
CID 45376369
1-[(2R)-2-methyl-4-[2-[2-(methylamino)pyrimidin-5-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]ethanone
CID 45376370
5-[8-(4-Methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 45377864

Frequently Asked Questions

What is the IUPAC name of 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;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-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 159974983) is 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;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-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;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-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;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.C[C@H]1CNCCN1.Nc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1.
What is the InChIKey of 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;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 OFAOFMRFZBSCRB-GHSUFJOUSA-N. The full InChI is InChI=1S/C20H25F3N10O.C15H14ClF3N8O.C5H12N2/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;16-13-23-9-11(26-1-3-28-4-2-26)24-10(8-5-21-14(20)22-6-8)25-12(9)27(13)7-15(17,18)19;1-5-4-6-2-3-7-5/h8-9,12,25H,2-7,10-11H2,1H3,(H2,24,26,27);5-6H,1-4,7H2,(H2,20,21,22);5-7H,2-4H2,1H3/t12-;;5-/m0.0/s1.
What are the key properties of 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;5-[8-[(3S)-3-methylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;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 993.43 g/mol, XLogP of 2.55, 7 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;(2S)-2-methylpiperazine;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 159974983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).