(2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid

C23H30ClF3N6O2S — CID 67491924

IUPAC(2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](CN)Nc1nc(N2CCN(c3ccc(Cl)cc3)CC2)nc2c1SCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29ClN6S.C2HF3O2/c1-14(2)18(13-23)24-20-19-17(7-12-29-19)25-21(26-20)28-10-8-27(9-11-28)16-5-3-15(22)4-6-16;3-2(4,5)1(6)7/h3-6,14,18H,7-13,23H2,1-2H3,(H,24,25,26);(H,6,7)/t18-;/m0./s1
InChIKeyFNEZZOWXIZWVIA-FERBBOLQSA-N
MW547.05 g/mol
LogP4.13
Rot. Bonds6

About (2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid

(2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 67491924) has the molecular formula C23H30ClF3N6O2S and a molecular weight of 547.05 g/mol. Its IUPAC name is (2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID67491924
Molecular FormulaC23H30ClF3N6O2S
Molecular Weight547.05 g/mol
Exact Mass546.18
IUPAC Name(2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](CN)Nc1nc(N2CCN(c3ccc(Cl)cc3)CC2)nc2c1SCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29ClN6S.C2HF3O2/c1-14(2)18(13-23)24-20-19-17(7-12-29-19)25-21(26-20)28-10-8-27(9-11-28)16-5-3-15(22)4-6-16;3-2(4,5)1(6)7/h3-6,14,18H,7-13,23H2,1-2H3,(H,24,25,26);(H,6,7)/t18-;/m0./s1
InChIKeyFNEZZOWXIZWVIA-FERBBOLQSA-N
XLogP4.13
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.05
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 67491924) is (2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid is CC(C)[C@H](CN)Nc1nc(N2CCN(c3ccc(Cl)cc3)CC2)nc2c1SCC2.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is FNEZZOWXIZWVIA-FERBBOLQSA-N. The full InChI is InChI=1S/C21H29ClN6S.C2HF3O2/c1-14(2)18(13-23)24-20-19-17(7-12-29-19)25-21(26-20)28-10-8-27(9-11-28)16-5-3-15(22)4-6-16;3-2(4,5)1(6)7/h3-6,14,18H,7-13,23H2,1-2H3,(H,24,25,26);(H,6,7)/t18-;/m0./s1.
What are the key properties of (2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid?
(2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 547.05 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3-methylbutane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67491924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).