3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine

C18H16F3N5S — CID 172582405

IUPAC3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine
SMILESC/N=C/c1cc(-c2ncc3cc(C4CC(C(F)(F)F)C4)sc3n2)cnc1N
InChIInChI=1S/C18H16F3N5S/c1-23-6-10-2-11(7-24-15(10)22)16-25-8-12-5-14(27-17(12)26-16)9-3-13(4-9)18(19,20)21/h2,5-9,13H,3-4H2,1H3,(H2,22,24)/b23-6+
InChIKeyBMUVALGBTUEIFI-TXNBCWFRSA-N
MW391.42 g/mol
LogP4.44
Rot. Bonds3

About 3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine

3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine (PubChem CID 172582405) has the molecular formula C18H16F3N5S and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine
PubChem CID172582405
Molecular FormulaC18H16F3N5S
Molecular Weight391.42 g/mol
Exact Mass391.11
IUPAC Name3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine
SMILESC/N=C/c1cc(-c2ncc3cc(C4CC(C(F)(F)F)C4)sc3n2)cnc1N
InChIInChI=1S/C18H16F3N5S/c1-23-6-10-2-11(7-24-15(10)22)16-25-8-12-5-14(27-17(12)26-16)9-3-13(4-9)18(19,20)21/h2,5-9,13H,3-4H2,1H3,(H2,22,24)/b23-6+
InChIKeyBMUVALGBTUEIFI-TXNBCWFRSA-N
XLogP4.44
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine
CID 172582355
5-(6-cyclobutylthieno[2,3-d]pyrimidin-2-yl)-2-N-methylpyridine-2,3-diamine;tetrafluoromethane
CID 172582587
6-cyclobutyl-2-(2-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidine
CID 172582732
3-(methyliminomethyl)-5-phenylpyridin-2-amine
CID 178058084
1-[5-[6-amino-5-(methyliminomethyl)-3-pyridinyl]thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
CID 172582745
1-[6-[6-amino-5-(ethyliminomethyl)-3-pyridinyl]thieno[2,3-b]pyridin-2-yl]-3,3-difluorocyclobutan-1-ol
CID 172582384
3-(methoxymethyl)cyclobutan-1-ol;3-(methyliminomethyl)-5-thieno[2,3-b]pyridin-6-ylpyridin-2-amine
CID 172582541
2-methoxycyclobutan-1-ol;3-(methyliminomethyl)-5-thieno[2,3-b]pyridin-6-ylpyridin-2-amine
CID 172582339
3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-methoxy-N-methylquinoxaline-6-carboxamide
CID 172583032
5-[2-(3-methoxypropyl)-1-benzothiophen-6-yl]-3-(methyliminomethyl)pyridin-2-amine
CID 172582556
1-(2-pyridin-3-ylthieno[2,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542203
3-[6-amino-5-(methyliminomethyl)-3-pyridinyl]-N-(cyclopentylmethyl)-N-methylquinoxaline-6-carboxamide
CID 172583112

Frequently Asked Questions

What is the IUPAC name of 3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine?
The IUPAC name of 3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine (CID 172582405) is 3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine is C/N=C/c1cc(-c2ncc3cc(C4CC(C(F)(F)F)C4)sc3n2)cnc1N.
What is the InChIKey of 3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine?
The InChIKey is BMUVALGBTUEIFI-TXNBCWFRSA-N. The full InChI is InChI=1S/C18H16F3N5S/c1-23-6-10-2-11(7-24-15(10)22)16-25-8-12-5-14(27-17(12)26-16)9-3-13(4-9)18(19,20)21/h2,5-9,13H,3-4H2,1H3,(H2,22,24)/b23-6+.
What are the key properties of 3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine?
3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine has a molecular weight of 391.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methyliminomethyl)-5-[6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine is sourced from PubChem (CID 172582405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).