2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide

C21H31ClN6O2S — CID 87336767

IUPAC2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
SMILESCc1c(CN2CCN(C(C)(C)C(N)=O)CC2)sc2c(N3CCOC[C@@H]3C)nc(Cl)nc12
InChIInChI=1S/C21H31ClN6O2S/c1-13-12-30-10-9-28(13)18-17-16(24-20(22)25-18)14(2)15(31-17)11-26-5-7-27(8-6-26)21(3,4)19(23)29/h13H,5-12H2,1-4H3,(H2,23,29)/t13-/m0/s1
InChIKeyVWWPNFALKAOATQ-ZDUSSCGKSA-N
MW467.04 g/mol
LogP2.26
Rot. Bonds5

About 2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide

2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 87336767) has the molecular formula C21H31ClN6O2S and a molecular weight of 467.04 g/mol. Its IUPAC name is 2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
PubChem CID87336767
Molecular FormulaC21H31ClN6O2S
Molecular Weight467.04 g/mol
Exact Mass466.19
IUPAC Name2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
SMILESCc1c(CN2CCN(C(C)(C)C(N)=O)CC2)sc2c(N3CCOC[C@@H]3C)nc(Cl)nc12
InChIInChI=1S/C21H31ClN6O2S/c1-13-12-30-10-9-28(13)18-17-16(24-20(22)25-18)14(2)15(31-17)11-26-5-7-27(8-6-26)21(3,4)19(23)29/h13H,5-12H2,1-4H3,(H2,23,29)/t13-/m0/s1
InChIKeyVWWPNFALKAOATQ-ZDUSSCGKSA-N
XLogP2.26
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.04
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide with MolForge

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Related Compounds

(3R)-4-[2-chloro-6-methyl-7-(2-methylsulfonylpropan-2-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581416
2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide
CID 59605479
methyl 2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-7-(1-methylsulfonylethyl)thieno[3,2-d]pyrimidine-6-carboxylate
CID 164581460
(3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581544
2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide
CID 58439145
(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
(3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 175769929
4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 175333259
(3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 164581492
4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 72570064
(3S)-4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 59829505
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (CID 87336767) is 2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide is Cc1c(CN2CCN(C(C)(C)C(N)=O)CC2)sc2c(N3CCOC[C@@H]3C)nc(Cl)nc12.
What is the InChIKey of 2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The InChIKey is VWWPNFALKAOATQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H31ClN6O2S/c1-13-12-30-10-9-28(13)18-17-16(24-20(22)25-18)14(2)15(31-17)11-26-5-7-27(8-6-26)21(3,4)19(23)29/h13H,5-12H2,1-4H3,(H2,23,29)/t13-/m0/s1.
What are the key properties of 2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide has a molecular weight of 467.04 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-chloro-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 87336767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).