[(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H21F3N4O4S — CID 155823657

IUPAC[(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CC[C@@H]2CO[C@@H](CNc3ncccn3)[C@@H]2C1
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-16(15-3-1-8-24-15)21-7-4-12-11-23-14(13(12)10-21)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h1-3,5-6,8,12-14H,4,7,9-11H2,(H,18,19,20);(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyUAMJKGIVHFOQMV-NNNATCHMSA-N
MW458.46 g/mol
LogP2.76
Rot. Bonds4

About [(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155823657) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is [(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155823657
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name[(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CC[C@@H]2CO[C@@H](CNc3ncccn3)[C@@H]2C1
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-16(15-3-1-8-24-15)21-7-4-12-11-23-14(13(12)10-21)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h1-3,5-6,8,12-14H,4,7,9-11H2,(H,18,19,20);(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyUAMJKGIVHFOQMV-NNNATCHMSA-N
XLogP2.76
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-pyrimidin-2-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743775
N-[[(3S,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021498
(3aR,5R,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127022256
(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127023848
N-[3-[[5-cyclopropyl-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 159951797
[4-(Pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155823459
(3-Methylthiophen-2-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155823652
(2-Pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155823685
(9-Pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155823719
(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155824227
[(3S,3aS,6aS)-3-[(pyrimidin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824830
9-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825021

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155823657) is [(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CC[C@@H]2CO[C@@H](CNc3ncccn3)[C@@H]2C1.
What is the InChIKey of [(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UAMJKGIVHFOQMV-NNNATCHMSA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c22-16(15-3-1-8-24-15)21-7-4-12-11-23-14(13(12)10-21)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h1-3,5-6,8,12-14H,4,7,9-11H2,(H,18,19,20);(H,6,7)/t12-,13-,14+;/m1./s1.
What are the key properties of [(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aS)-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).