4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol

C16H23F3N6O3S — CID 143582255

IUPAC4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol
SMILESC=C(O)C(F)(F)F.CNc1nc2c(OC)ncnc2s1.NC1CCN(C=O)CC1
InChIInChI=1S/C7H8N4OS.C6H12N2O.C3H3F3O/c1-8-7-11-4-5(12-2)9-3-10-6(4)13-7;7-6-1-3-8(5-9)4-2-6;1-2(7)3(4,5)6/h3H,1-2H3,(H,8,11);5-6H,1-4,7H2;7H,1H2
InChIKeyPHRMFLNBKUDFQF-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.32
Rot. Bonds3

About 4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol

4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol (PubChem CID 143582255) has the molecular formula C16H23F3N6O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol.

Molecular Properties

Compound Name4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol
PubChem CID143582255
Molecular FormulaC16H23F3N6O3S
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol
SMILESC=C(O)C(F)(F)F.CNc1nc2c(OC)ncnc2s1.NC1CCN(C=O)CC1
InChIInChI=1S/C7H8N4OS.C6H12N2O.C3H3F3O/c1-8-7-11-4-5(12-2)9-3-10-6(4)13-7;7-6-1-3-8(5-9)4-2-6;1-2(7)3(4,5)6/h3H,1-2H3,(H,8,11);5-6H,1-4,7H2;7H,1H2
InChIKeyPHRMFLNBKUDFQF-UHFFFAOYSA-N
XLogP2.32
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol?
The IUPAC name of 4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol (CID 143582255) is 4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol.
What is the SMILES notation for 4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol?
The canonical SMILES for 4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol is C=C(O)C(F)(F)F.CNc1nc2c(OC)ncnc2s1.NC1CCN(C=O)CC1.
What is the InChIKey of 4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol?
The InChIKey is PHRMFLNBKUDFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS.C6H12N2O.C3H3F3O/c1-8-7-11-4-5(12-2)9-3-10-6(4)13-7;7-6-1-3-8(5-9)4-2-6;1-2(7)3(4,5)6/h3H,1-2H3,(H,8,11);5-6H,1-4,7H2;7H,1H2.
What are the key properties of 4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol?
4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol has a molecular weight of 436.46 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol is sourced from PubChem (CID 143582255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).