(2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol

C26H25N5O2S2 — CID 67190113

IUPAC(2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol
SMILESC[C@H](O)CSc1cccc(-c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)c1
InChIInChI=1S/C26H25N5O2S2/c1-16(32)15-34-18-5-2-4-17(12-18)23-13-22-24(35-23)26(31-8-10-33-11-9-31)29-25(28-22)19-6-3-7-21-20(19)14-27-30-21/h2-7,12-14,16,32H,8-11,15H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeyDJGQVTCTBYGURT-INIZCTEOSA-N
MW503.65 g/mol
LogP5.21
Rot. Bonds6

About (2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol

(2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol (PubChem CID 67190113) has the molecular formula C26H25N5O2S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol
PubChem CID67190113
Molecular FormulaC26H25N5O2S2
Molecular Weight503.65 g/mol
Exact Mass503.14
IUPAC Name(2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol
SMILESC[C@H](O)CSc1cccc(-c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)c1
InChIInChI=1S/C26H25N5O2S2/c1-16(32)15-34-18-5-2-4-17(12-18)23-13-22-24(35-23)26(31-8-10-33-11-9-31)29-25(28-22)19-6-3-7-21-20(19)14-27-30-21/h2-7,12-14,16,32H,8-11,15H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeyDJGQVTCTBYGURT-INIZCTEOSA-N
XLogP5.21
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]aniline
CID 59592979
4-[2-(1H-indazol-4-yl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59593066
4-[6-chloro-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59592910
4-[6-ethenyl-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 70310200
2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonitrile
CID 59592848
(1R)-1-(2-hydroxyethylamino)-1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethanol
CID 71156805
N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]methanesulfonamide
CID 59592859
3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N,N-dimethylpropan-1-amine
CID 130267909
4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 11692075
1-[4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carbonyl]piperazin-1-yl]ethanone
CID 59593152
4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59593168
N-[2-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-yl]methanesulfonamide
CID 59593040

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol?
The IUPAC name of (2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol (CID 67190113) is (2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol is C[C@H](O)CSc1cccc(-c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)c1.
What is the InChIKey of (2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol?
The InChIKey is DJGQVTCTBYGURT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25N5O2S2/c1-16(32)15-34-18-5-2-4-17(12-18)23-13-22-24(35-23)26(31-8-10-33-11-9-31)29-25(28-22)19-6-3-7-21-20(19)14-27-30-21/h2-7,12-14,16,32H,8-11,15H2,1H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol?
(2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol has a molecular weight of 503.65 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 67190113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).