(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride

C23H31ClN8O3S — CID 57402096

IUPAC(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride
SMILESCc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12.Cl
InChIInChI=1S/C23H30N8O3S.ClH/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30;/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26);1H/t15-;/m0./s1
InChIKeyYHXCPNAVNKJANM-RSAXXLAASA-N
MW535.07 g/mol
LogP1.32
Rot. Bonds5

About (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride

(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride (PubChem CID 57402096) has the molecular formula C23H31ClN8O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride
PubChem CID57402096
Molecular FormulaC23H31ClN8O3S
Molecular Weight535.07 g/mol
Exact Mass534.19
IUPAC Name(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride
SMILESCc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12.Cl
InChIInChI=1S/C23H30N8O3S.ClH/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30;/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26);1H/t15-;/m0./s1
InChIKeyYHXCPNAVNKJANM-RSAXXLAASA-N
XLogP1.32
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.07
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride with MolForge

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Related Compounds

3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal
CID 87530195
(2S)-1-[4-[(2-amino-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 177381311
2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
CID 66617774
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 58233954
(2S)-1-[4-[[2-[2-(dimethylamino)pyrimidin-5-yl]-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxybut-3-en-1-one
CID 143690070
(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
(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 121300715
(2S)-2-hydroxy-3-[4-[(7-methyl-4-morpholin-4-yl-2-pyridin-3-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazin-1-yl]propanal
CID 87669676
acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone
CID 143572074
2-hydroxy-1-[4-[[2-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
CID 66934024
(2S)-2-hydroxy-1-[4-[[2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
CID 59688573
ethyl 11-(2-aminopyrimidin-5-yl)-9-morpholin-4-yl-7-thia-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-4-carboxylate
CID 56838921

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride?
The IUPAC name of (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride (CID 57402096) is (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride.
What is the SMILES notation for (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride?
The canonical SMILES for (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride is Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12.Cl.
What is the InChIKey of (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride?
The InChIKey is YHXCPNAVNKJANM-RSAXXLAASA-N. The full InChI is InChI=1S/C23H30N8O3S.ClH/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30;/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26);1H/t15-;/m0./s1.
What are the key properties of (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride?
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride has a molecular weight of 535.07 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;hydrochloride is sourced from PubChem (CID 57402096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).