2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol

C21H27ClFN5O2S — CID 59708448

IUPAC2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol
SMILESCC(C)(F)C(CO)Nc1nc(N2CCN(c3ccc(Cl)cc3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C21H27ClFN5O2S/c1-21(2,23)17(13-29)25-19-18-16(7-12-31(18)30)24-20(26-19)28-10-8-27(9-11-28)15-5-3-14(22)4-6-15/h3-6,17,29H,7-13H2,1-2H3,(H,24,25,26)
InChIKeyJNGOFKVYVHKWPX-UHFFFAOYSA-N
MW468.00 g/mol
LogP2.64
Rot. Bonds6

About 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol

2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol (PubChem CID 59708448) has the molecular formula C21H27ClFN5O2S and a molecular weight of 468.00 g/mol. Its IUPAC name is 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol
PubChem CID59708448
Molecular FormulaC21H27ClFN5O2S
Molecular Weight468.00 g/mol
Exact Mass467.16
IUPAC Name2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol
SMILESCC(C)(F)C(CO)Nc1nc(N2CCN(c3ccc(Cl)cc3)CC2)nc2c1S(=O)CC2
InChIInChI=1S/C21H27ClFN5O2S/c1-21(2,23)17(13-29)25-19-18-16(7-12-31(18)30)24-20(26-19)28-10-8-27(9-11-28)15-5-3-14(22)4-6-15/h3-6,17,29H,7-13H2,1-2H3,(H,24,25,26)
InChIKeyJNGOFKVYVHKWPX-UHFFFAOYSA-N
XLogP2.64
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[(5R)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 123625784
(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
2-[[(5R)-2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 123735121
(2R)-2-[[2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 25264596
2-[[(5R)-2-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 123818436
N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 67600998
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 59708394
4-(4-chlorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
CID 58117750
[1-[[1-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]-(hydroxymethyl)amino]cyclopropyl]methanol
CID 90846888
1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol
CID 25266044
2-[4-(4-aminophenyl)piperazin-1-yl]-N-(3-chlorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 66736249
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
CID 59475908

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol?
The IUPAC name of 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol (CID 59708448) is 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol?
The canonical SMILES for 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol is CC(C)(F)C(CO)Nc1nc(N2CCN(c3ccc(Cl)cc3)CC2)nc2c1S(=O)CC2.
What is the InChIKey of 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol?
The InChIKey is JNGOFKVYVHKWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O2S/c1-21(2,23)17(13-29)25-19-18-16(7-12-31(18)30)24-20(26-19)28-10-8-27(9-11-28)15-5-3-14(22)4-6-15/h3-6,17,29H,7-13H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol?
2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol has a molecular weight of 468.00 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-3-methylbutan-1-ol is sourced from PubChem (CID 59708448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).