(2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol

C22H27ClF3N5O2S — CID 58123410

IUPAC(2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol
SMILESCCC[C@H](CO)Nc1nc(N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C22H27ClF3N5O2S/c1-2-3-14(13-32)27-20-19-18(6-11-34(19)33)28-21(29-20)31-9-7-30(8-10-31)15-4-5-17(23)16(12-15)22(24,25)26/h4-5,12,14,32H,2-3,6-11,13H2,1H3,(H,27,28,29)/t14-,34?/m1/s1
InChIKeyNGQWQKAGCCUEMO-VRKBJLHUSA-N
MW518.01 g/mol
LogP3.71
Rot. Bonds7

About (2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol

(2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol (PubChem CID 58123410) has the molecular formula C22H27ClF3N5O2S and a molecular weight of 518.01 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol
PubChem CID58123410
Molecular FormulaC22H27ClF3N5O2S
Molecular Weight518.01 g/mol
Exact Mass517.15
IUPAC Name(2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol
SMILESCCC[C@H](CO)Nc1nc(N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C22H27ClF3N5O2S/c1-2-3-14(13-32)27-20-19-18(6-11-34(19)33)28-21(29-20)31-9-7-30(8-10-31)15-4-5-17(23)16(12-15)22(24,25)26/h4-5,12,14,32H,2-3,6-11,13H2,1H3,(H,27,28,29)/t14-,34?/m1/s1
InChIKeyNGQWQKAGCCUEMO-VRKBJLHUSA-N
XLogP3.71
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol?
The IUPAC name of (2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol (CID 58123410) is (2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol?
The canonical SMILES for (2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol is CCC[C@H](CO)Nc1nc(N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc2c1S(=O)CC2.
What is the InChIKey of (2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol?
The InChIKey is NGQWQKAGCCUEMO-VRKBJLHUSA-N. The full InChI is InChI=1S/C22H27ClF3N5O2S/c1-2-3-14(13-32)27-20-19-18(6-11-34(19)33)28-21(29-20)31-9-7-30(8-10-31)15-4-5-17(23)16(12-15)22(24,25)26/h4-5,12,14,32H,2-3,6-11,13H2,1H3,(H,27,28,29)/t14-,34?/m1/s1.
What are the key properties of (2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol?
(2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol has a molecular weight of 518.01 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol is sourced from PubChem (CID 58123410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).