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

C23H29N5O4S2 — CID 44620964

IUPAC[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]methanol
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C23H29N5O4S2/c1-34(30,31)28-7-5-26(6-8-28)15-19-14-20-21(33-19)23(27-9-11-32-12-10-27)25-22(24-20)18-4-2-3-17(13-18)16-29/h2-4,13-14,29H,5-12,15-16H2,1H3
InChIKeyUTNWCQOGZIRULH-UHFFFAOYSA-N
MW503.65 g/mol
LogP1.76
Rot. Bonds6

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

[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]methanol (PubChem CID 44620964) 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[3,2-d]pyrimidin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]methanol
PubChem CID44620964
Molecular FormulaC23H29N5O4S2
Molecular Weight503.65 g/mol
Exact Mass503.17
IUPAC Name[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]methanol
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C23H29N5O4S2/c1-34(30,31)28-7-5-26(6-8-28)15-19-14-20-21(33-19)23(27-9-11-32-12-10-27)25-22(24-20)18-4-2-3-17(13-18)16-29/h2-4,13-14,29H,5-12,15-16H2,1H3
InChIKeyUTNWCQOGZIRULH-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

3-(6-((4-(2-Hydroxyethyl)piperazin-1-yl)methyl)-4-(morpholin-4-yl)thieno(3,2-d)pyrimidin-2-yl)phenol
CID 11539769
3-[6-[(4-Methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11669062
3-[6-(4-Methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-2-yl]-phenol
CID 11576772
4-[6-(4-Methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-phenylamine
CID 46180663
(4-Morpholin-4-yl-2-thiomorpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methanol
CID 137635732
[2-[(3R)-3-methylmorpholin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methanol
CID 137658610
4-[6-[(4-Methylsulfonylpiperazin-1-yl)methyl]-2-phenylthieno[3,2-d]pyrimidin-4-yl]morpholine
CID 46180607
N,N-dimethyl-1-[[2-(3-methylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-amine
CID 57506736
1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethanol
CID 137634454
[2-(4-Methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methanol
CID 137646575
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenol
CID 137659099
3-[7-[(4-Methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol
CID 71811610

Frequently Asked Questions

What is the IUPAC name of [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]methanol?
The IUPAC name of [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]methanol (CID 44620964) is [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]methanol is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc(CO)c4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of [3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenyl]methanol?
The InChIKey is UTNWCQOGZIRULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S2/c1-34(30,31)28-7-5-26(6-8-28)15-19-14-20-21(33-19)23(27-9-11-32-12-10-27)25-22(24-20)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[3,2-d]pyrimidin-2-yl]phenyl]methanol?
[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-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[3,2-d]pyrimidin-2-yl]phenyl]methanol is sourced from PubChem (CID 44620964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).