3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide

C16H24ClN5O3S2 — CID 86618450

IUPAC3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCNCc1cc2nc(Cl)nc(N3CCOCC3)c2s1
InChIInChI=1S/C16H24ClN5O3S2/c1-21(2)27(23,24)9-3-4-18-11-12-10-13-14(26-12)15(20-16(17)19-13)22-5-7-25-8-6-22/h10,18H,3-9,11H2,1-2H3
InChIKeyPHMXCMGTQMZZPN-UHFFFAOYSA-N
MW433.99 g/mol
LogP1.55
Rot. Bonds8

About 3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide

3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 86618450) has the molecular formula C16H24ClN5O3S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is 3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide
PubChem CID86618450
Molecular FormulaC16H24ClN5O3S2
Molecular Weight433.99 g/mol
Exact Mass433.10
IUPAC Name3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCNCc1cc2nc(Cl)nc(N3CCOCC3)c2s1
InChIInChI=1S/C16H24ClN5O3S2/c1-21(2)27(23,24)9-3-4-18-11-12-10-13-14(26-12)15(20-16(17)19-13)22-5-7-25-8-6-22/h10,18H,3-9,11H2,1-2H3
InChIKeyPHMXCMGTQMZZPN-UHFFFAOYSA-N
XLogP1.55
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-2-morpholin-4-ylethanamine
CID 86619261
4-[2-chloro-6-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 66553795
4-[2-chloro-6-(4-methylsulfonylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 169032599
4-[2-chloro-6-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 86619258
4-[2-chloro-6-[[4-(methylsulfonylmethylsulfonyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 87209439
1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-N-methyl-N-[(1-methylimidazol-4-yl)methyl]methanamine
CID 86623542
1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-2-ethylsulfonylethanamine
CID 91443979
N-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)propanamide
CID 86618387
1-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)ethyl methanesulfonate
CID 86618430
N-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-methylsulfonylethanamine
CID 59593057
4-[2-chloro-6-(pyridin-4-ylmethoxymethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 86618427
(3S)-1-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-N-methylpiperidine-3-carboxamide
CID 57494049

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide (CID 86618450) is 3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide is CN(C)S(=O)(=O)CCCNCc1cc2nc(Cl)nc(N3CCOCC3)c2s1.
What is the InChIKey of 3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is PHMXCMGTQMZZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5O3S2/c1-21(2)27(23,24)9-3-4-18-11-12-10-13-14(26-12)15(20-16(17)19-13)22-5-7-25-8-6-22/h10,18H,3-9,11H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide?
3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 433.99 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methylamino]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 86618450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).