[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol

C22H28N6O4S2 — CID 58233987

IUPAC[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cncc(CO)c4)nc3s2)CC1
InChIInChI=1S/C22H28N6O4S2/c1-34(30,31)28-4-2-26(3-5-28)14-18-11-19-21(27-6-8-32-9-7-27)24-20(25-22(19)33-18)17-10-16(15-29)12-23-13-17/h10-13,29H,2-9,14-15H2,1H3
InChIKeyNBGOGDLJUJPVFA-UHFFFAOYSA-N
MW504.64 g/mol
LogP1.16
Rot. Bonds6

About [5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol

[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol (PubChem CID 58233987) has the molecular formula C22H28N6O4S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is [5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol
PubChem CID58233987
Molecular FormulaC22H28N6O4S2
Molecular Weight504.64 g/mol
Exact Mass504.16
IUPAC Name[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cncc(CO)c4)nc3s2)CC1
InChIInChI=1S/C22H28N6O4S2/c1-34(30,31)28-4-2-26(3-5-28)14-18-11-19-21(27-6-8-32-9-7-27)24-20(25-22(19)33-18)17-10-16(15-29)12-23-13-17/h10-13,29H,2-9,14-15H2,1H3
InChIKeyNBGOGDLJUJPVFA-UHFFFAOYSA-N
XLogP1.16
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol
CID 59688537
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
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 46180604
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
CID 46180663
6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-2-pyrimidin-5-ylfuro[3,2-d]pyrimidine
CID 58234006
(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
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
4-[2-(2-methyl-3H-benzimidazol-5-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24995106
4-[2-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59582499
(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 [5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol (CID 58233987) is [5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol is CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cncc(CO)c4)nc3s2)CC1.
What is the InChIKey of [5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol?
The InChIKey is NBGOGDLJUJPVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S2/c1-34(30,31)28-4-2-26(3-5-28)14-18-11-19-21(27-6-8-32-9-7-27)24-20(25-22(19)33-18)17-10-16(15-29)12-23-13-17/h10-13,29H,2-9,14-15H2,1H3.
What are the key properties of [5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol?
[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol has a molecular weight of 504.64 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 58233987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).