[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol

C23H29N5O4S2 — CID 59688537

IUPAC[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc3s2)CC1
InChIInChI=1S/C23H29N5O4S2/c1-34(30,31)28-7-5-26(6-8-28)15-19-14-20-22(27-9-11-32-12-10-27)24-21(25-23(20)33-19)18-4-2-3-17(13-18)16-29/h2-4,13-14,29H,5-12,15-16H2,1H3
InChIKeyMLTNATPXSRXBSP-UHFFFAOYSA-N
MW503.65 g/mol
LogP1.76
Rot. Bonds6

About [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol

[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol (PubChem CID 59688537) has the molecular formula C23H29N5O4S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol
PubChem CID59688537
Molecular FormulaC23H29N5O4S2
Molecular Weight503.65 g/mol
Exact Mass503.17
IUPAC Name[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc3s2)CC1
InChIInChI=1S/C23H29N5O4S2/c1-34(30,31)28-7-5-26(6-8-28)15-19-14-20-22(27-9-11-32-12-10-27)24-21(25-23(20)33-19)18-4-2-3-17(13-18)16-29/h2-4,13-14,29H,5-12,15-16H2,1H3
InChIKeyMLTNATPXSRXBSP-UHFFFAOYSA-N
XLogP1.76
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol
CID 58233987
4-[2-(2-methylpyrimidin-5-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 24948735
4-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 24995428
5-[6-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 24948546
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
CID 46180663
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 46180604
4-[2-(2-methyl-3H-benzimidazol-5-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24995106
6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 118234761
1-[4-[[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 58234093
2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanol
CID 174682351
(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 58234040
(2S)-2-hydroxy-3-[4-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanal
CID 24946878

Frequently Asked Questions

What is the IUPAC name of [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol?
The IUPAC name of [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol (CID 59688537) is [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol is CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc3s2)CC1.
What is the InChIKey of [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol?
The InChIKey is MLTNATPXSRXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S2/c1-34(30,31)28-7-5-26(6-8-28)15-19-14-20-22(27-9-11-32-12-10-27)24-21(25-23(20)33-19)18-4-2-3-17(13-18)16-29/h2-4,13-14,29H,5-12,15-16H2,1H3.
What are the key properties of [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol?
[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol has a molecular weight of 503.65 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol is sourced from PubChem (CID 59688537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).