3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde

C23H29N7O3S — CID 144771438

IUPAC3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde
SMILESC[C@@H]1COCCN1C=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OC)nc1N
InChIInChI=1S/C17H18N6OS.C6H11NO2/c1-24-16-11(6-9(7-18)14(19)23-16)22-15-13-10-4-2-3-5-12(10)25-17(13)21-8-20-15;1-6-4-9-3-2-7(6)5-8/h6-8,18H,2-5H2,1H3,(H2,19,23)(H,20,21,22);5-6H,2-4H2,1H3/b18-7+;/t;6-/m.1/s1
InChIKeyRBTCVHVWXHRBMW-JJVXHMRYSA-N
MW483.60 g/mol
LogP3.16
Rot. Bonds5

About 3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde

3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde (PubChem CID 144771438) has the molecular formula C23H29N7O3S and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde.

Molecular Properties

Compound Name3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde
PubChem CID144771438
Molecular FormulaC23H29N7O3S
Molecular Weight483.60 g/mol
Exact Mass483.21
IUPAC Name3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde
SMILESC[C@@H]1COCCN1C=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OC)nc1N
InChIInChI=1S/C17H18N6OS.C6H11NO2/c1-24-16-11(6-9(7-18)14(19)23-16)22-15-13-10-4-2-3-5-12(10)25-17(13)21-8-20-15;1-6-4-9-3-2-7(6)5-8/h6-8,18H,2-5H2,1H3,(H2,19,23)(H,20,21,22);5-6H,2-4H2,1H3/b18-7+;/t;6-/m.1/s1
InChIKeyRBTCVHVWXHRBMW-JJVXHMRYSA-N
XLogP3.16
TPSA139.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylmorpholine-4-carbaldehyde
CID 144847537
2-methanimidoyl-5-methylsulfanyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;morpholine-4-carbaldehyde
CID 144847662
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
CID 144847803
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-methylsulfinylformamide
CID 144847597
2,6-dimethylmorpholine-4-carbaldehyde;2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847477
2-methanimidoyl-5-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
2-fluoro-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;3-methylpyrrolidine-1-carbaldehyde
CID 144847830
3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 144771347
2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N,N-dimethylformamide
CID 144847779
N-(2-hydroxyethyl)-N-methylformamide;2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847660
2-methanimidoyl-5-propoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847528
ethyl formate;3-methanimidoyl-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine
CID 144771427

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde?
The IUPAC name of 3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde (CID 144771438) is 3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde.
What is the SMILES notation for 3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde?
The canonical SMILES for 3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde is C[C@@H]1COCCN1C=O.[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCCC4)c(OC)nc1N.
What is the InChIKey of 3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde?
The InChIKey is RBTCVHVWXHRBMW-JJVXHMRYSA-N. The full InChI is InChI=1S/C17H18N6OS.C6H11NO2/c1-24-16-11(6-9(7-18)14(19)23-16)22-15-13-10-4-2-3-5-12(10)25-17(13)21-8-20-15;1-6-4-9-3-2-7(6)5-8/h6-8,18H,2-5H2,1H3,(H2,19,23)(H,20,21,22);5-6H,2-4H2,1H3/b18-7+;/t;6-/m.1/s1.
What are the key properties of 3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde?
3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde has a molecular weight of 483.60 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-6-methoxy-5-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyridine-2,5-diamine;(3R)-3-methylmorpholine-4-carbaldehyde is sourced from PubChem (CID 144771438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).