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

C21H28BrN5O2S — CID 59708414

IUPAC(2R)-2-[[2-[4-(4-bromophenyl)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(Br)cc3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C21H28BrN5O2S/c1-2-3-16(14-28)23-20-19-18(8-13-30(19)29)24-21(25-20)27-11-9-26(10-12-27)17-6-4-15(22)5-7-17/h4-7,16,28H,2-3,8-14H2,1H3,(H,23,24,25)/t16-,30?/m1/s1
InChIKeyLXRYUNBKVNSPBZ-GZMMZOGISA-N
MW494.46 g/mol
LogP2.80
Rot. Bonds7

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

(2R)-2-[[2-[4-(4-bromophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol (PubChem CID 59708414) has the molecular formula C21H28BrN5O2S and a molecular weight of 494.46 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(4-bromophenyl)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-bromophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol
PubChem CID59708414
Molecular FormulaC21H28BrN5O2S
Molecular Weight494.46 g/mol
Exact Mass493.11
IUPAC Name(2R)-2-[[2-[4-(4-bromophenyl)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(Br)cc3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C21H28BrN5O2S/c1-2-3-16(14-28)23-20-19-18(8-13-30(19)29)24-21(25-20)27-11-9-26(10-12-27)17-6-4-15(22)5-7-17/h4-7,16,28H,2-3,8-14H2,1H3,(H,23,24,25)/t16-,30?/m1/s1
InChIKeyLXRYUNBKVNSPBZ-GZMMZOGISA-N
XLogP2.80
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(4-bromophenyl)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-bromophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol (CID 59708414) is (2R)-2-[[2-[4-(4-bromophenyl)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-bromophenyl)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-bromophenyl)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(Br)cc3)CC2)nc2c1S(=O)CC2.
What is the InChIKey of (2R)-2-[[2-[4-(4-bromophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol?
The InChIKey is LXRYUNBKVNSPBZ-GZMMZOGISA-N. The full InChI is InChI=1S/C21H28BrN5O2S/c1-2-3-16(14-28)23-20-19-18(8-13-30(19)29)24-21(25-20)27-11-9-26(10-12-27)17-6-4-15(22)5-7-17/h4-7,16,28H,2-3,8-14H2,1H3,(H,23,24,25)/t16-,30?/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(4-bromophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol?
(2R)-2-[[2-[4-(4-bromophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol has a molecular weight of 494.46 g/mol, XLogP of 2.80, 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-bromophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol is sourced from PubChem (CID 59708414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).