1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone

C25H27N5O3S — CID 123840079

IUPAC1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC#Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C25H27N5O3S/c1-18(31)29-10-8-28(9-11-29)7-3-6-21-17-22-23(34-21)25(30-12-14-33-15-13-30)27-24(26-22)19-4-2-5-20(32)16-19/h2,4-5,16-17,32H,7-15H2,1H3
InChIKeyGNAKVRJXXSGRNX-UHFFFAOYSA-N
MW477.59 g/mol
LogP2.42
Rot. Bonds3

About 1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone

1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone (PubChem CID 123840079) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone
PubChem CID123840079
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC#Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C25H27N5O3S/c1-18(31)29-10-8-28(9-11-29)7-3-6-21-17-22-23(34-21)25(30-12-14-33-15-13-30)27-24(26-22)19-4-2-5-20(32)16-19/h2,4-5,16-17,32H,7-15H2,1H3
InChIKeyGNAKVRJXXSGRNX-UHFFFAOYSA-N
XLogP2.42
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-hydroxy-4-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]-5-methylhex-5-ene-1,4-dione
CID 58441673
N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide
CID 58441410
3-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]phenol;hydrochloride
CID 67054453
3-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11496178
4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 169032510
1-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-ol;4-methylmorpholine
CID 69395746
3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11690718
3-[6-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11619051
(2R)-N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methyl-5-oxooxolane-2-carboxamide
CID 58491546
N-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethyl]-5-oxooxolane-2-carboxamide
CID 123481857
1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone
CID 59593152
(E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione
CID 58441306

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone (CID 123840079) is 1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC#Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone?
The InChIKey is GNAKVRJXXSGRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-18(31)29-10-8-28(9-11-29)7-3-6-21-17-22-23(34-21)25(30-12-14-33-15-13-30)27-24(26-22)19-4-2-5-20(32)16-19/h2,4-5,16-17,32H,7-15H2,1H3.
What are the key properties of 1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone?
1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone has a molecular weight of 477.59 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123840079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).