N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane

C21H31N9O2S2 — CID 143782751

IUPACN,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane
SMILESCN(C)c1ncc(-c2nc(N3CCOCC3)c3nc(CN4CCNCC4)sc3n2)cn1.CSO
InChIInChI=1S/C20H27N9OS.CH4OS/c1-27(2)20-22-11-14(12-23-20)17-25-18(29-7-9-30-10-8-29)16-19(26-17)31-15(24-16)13-28-5-3-21-4-6-28;1-3-2/h11-12,21H,3-10,13H2,1-2H3;2H,1H3
InChIKeyDAACPBLLTFQAIF-UHFFFAOYSA-N
MW505.67 g/mol
LogP1.67
Rot. Bonds5

About N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane

N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane (PubChem CID 143782751) has the molecular formula C21H31N9O2S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane.

Molecular Properties

Compound NameN,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane
PubChem CID143782751
Molecular FormulaC21H31N9O2S2
Molecular Weight505.67 g/mol
Exact Mass505.20
IUPAC NameN,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane
SMILESCN(C)c1ncc(-c2nc(N3CCOCC3)c3nc(CN4CCNCC4)sc3n2)cn1.CSO
InChIInChI=1S/C20H27N9OS.CH4OS/c1-27(2)20-22-11-14(12-23-20)17-25-18(29-7-9-30-10-8-29)16-19(26-17)31-15(24-16)13-28-5-3-21-4-6-28;1-3-2/h11-12,21H,3-10,13H2,1-2H3;2H,1H3
InChIKeyDAACPBLLTFQAIF-UHFFFAOYSA-N
XLogP1.67
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane with MolForge

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Related Compounds

tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 44541677
(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
methoxymethane;4-[6-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 143572067
4-[2-(2,4-dimethoxypyrimidin-5-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 70306461
2-[[5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]amino]ethanol
CID 66934280
5-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyridine-3-carbonitrile
CID 66934265
4-[2-(1H-indol-4-yl)-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 24938019
3-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]phenol;hydrochloride
CID 67054453
4-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]-1H-indole-6-carboxamide
CID 24938263
2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridine
CID 65335054
4-[2-(piperazin-1-ylmethyl)thieno[2,3-c]pyridin-7-yl]morpholine
CID 121395999
4-[2-[[4-(azetidin-1-yl)piperidin-1-yl]methyl]-5-(5-fluoro-1H-indol-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine
CID 58234947

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane?
The IUPAC name of N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane (CID 143782751) is N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane.
What is the SMILES notation for N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane?
The canonical SMILES for N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane is CN(C)c1ncc(-c2nc(N3CCOCC3)c3nc(CN4CCNCC4)sc3n2)cn1.CSO.
What is the InChIKey of N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane?
The InChIKey is DAACPBLLTFQAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9OS.CH4OS/c1-27(2)20-22-11-14(12-23-20)17-25-18(29-7-9-30-10-8-29)16-19(26-17)31-15(24-16)13-28-5-3-21-4-6-28;1-3-2/h11-12,21H,3-10,13H2,1-2H3;2H,1H3.
What are the key properties of N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane?
N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane has a molecular weight of 505.67 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[7-morpholin-4-yl-2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrimidin-2-amine;hydroxysulfanylmethane is sourced from PubChem (CID 143782751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).