N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O5S — CID 155829906

IUPACN-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1csc(CN2CC[C@H]3OCC[C@@]3(CCNc3ncccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.2C2HF3O2/c1-14-12-25-16(22-14)11-23-9-3-15-18(13-23,5-10-24-15)4-8-21-17-19-6-2-7-20-17;2*3-2(4,5)1(6)7/h2,6-7,12,15H,3-5,8-11,13H2,1H3,(H,19,20,21);2*(H,6,7)/t15-,18+;;/m1../s1
InChIKeyIKEWMZXIUJZETA-RZCPSWOESA-N
MW587.54 g/mol
LogP3.99
Rot. Bonds6

About N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829906) has the molecular formula C22H27F6N5O5S and a molecular weight of 587.54 g/mol. Its IUPAC name is N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829906
Molecular FormulaC22H27F6N5O5S
Molecular Weight587.54 g/mol
Exact Mass587.16
IUPAC NameN-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1csc(CN2CC[C@H]3OCC[C@@]3(CCNc3ncccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.2C2HF3O2/c1-14-12-25-16(22-14)11-23-9-3-15-18(13-23,5-10-24-15)4-8-21-17-19-6-2-7-20-17;2*3-2(4,5)1(6)7/h2,6-7,12,15H,3-5,8-11,13H2,1H3,(H,19,20,21);2*(H,6,7)/t15-,18+;;/m1../s1
InChIKeyIKEWMZXIUJZETA-RZCPSWOESA-N
XLogP3.99
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.54
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743789
N-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022516
2-Methyl-4-[(8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155823533
2-[[3-(Methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824459
N-[[(5R,7R)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826106
6-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-azaspiro[3.4]octan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826148
2-Methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155831892
N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832670
(5R,9S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155837507
(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155839514
N-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155841694
7-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155841718

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155829906) is N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1csc(CN2CC[C@H]3OCC[C@@]3(CCNc3ncccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IKEWMZXIUJZETA-RZCPSWOESA-N. The full InChI is InChI=1S/C18H25N5OS.2C2HF3O2/c1-14-12-25-16(22-14)11-23-9-3-15-18(13-23,5-10-24-15)4-8-21-17-19-6-2-7-20-17;2*3-2(4,5)1(6)7/h2,6-7,12,15H,3-5,8-11,13H2,1H3,(H,19,20,21);2*(H,6,7)/t15-,18+;;/m1../s1.
What are the key properties of N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).