N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine

C20H25FN4O — CID 97476325

IUPACN-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine
SMILESFc1ccc(CN2CC[C@H]3OCC[C@@]3(CCNc3ncccn3)C2)cc1
InChIInChI=1S/C20H25FN4O/c21-17-4-2-16(3-5-17)14-25-12-6-18-20(15-25,8-13-26-18)7-11-24-19-22-9-1-10-23-19/h1-5,9-10,18H,6-8,11-15H2,(H,22,23,24)/t18-,20+/m1/s1
InChIKeyJLLBDMYTVRKFHG-QUCCMNQESA-N
MW356.44 g/mol
LogP3.10
Rot. Bonds6

About N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine

N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine (PubChem CID 97476325) has the molecular formula C20H25FN4O and a molecular weight of 356.44 g/mol. Its IUPAC name is N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine
PubChem CID97476325
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC NameN-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine
SMILESFc1ccc(CN2CC[C@H]3OCC[C@@]3(CCNc3ncccn3)C2)cc1
InChIInChI=1S/C20H25FN4O/c21-17-4-2-16(3-5-17)14-25-12-6-18-20(15-25,8-13-26-18)7-11-24-19-22-9-1-10-23-19/h1-5,9-10,18H,6-8,11-15H2,(H,22,23,24)/t18-,20+/m1/s1
InChIKeyJLLBDMYTVRKFHG-QUCCMNQESA-N
XLogP3.10
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine with MolForge

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Related Compounds

N-[2-[(3aR,7aS)-5-[(3-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine
CID 124782278
N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155842772
N-[2-[(3aS,7aR)-5-(pyridin-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrrolidine-1-carboxamide
CID 97482396
[(3aR,7aS)-3a-[2-(pyridin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-phenylmethanone
CID 124801292
(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396493
(4aS,8aR)-6-(pyridin-4-ylmethyl)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124520313
(4aR,8aR)-6-[(4-methoxyphenyl)methyl]-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379789
pentakis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-2-amine);oxalic acid
CID 173361723
(4aR,8aR)-4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-(pyridin-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97364374
1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-ol
CID 103728801
(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155849757
(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124519867

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine?
The IUPAC name of N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine (CID 97476325) is N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine is Fc1ccc(CN2CC[C@H]3OCC[C@@]3(CCNc3ncccn3)C2)cc1.
What is the InChIKey of N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine?
The InChIKey is JLLBDMYTVRKFHG-QUCCMNQESA-N. The full InChI is InChI=1S/C20H25FN4O/c21-17-4-2-16(3-5-17)14-25-12-6-18-20(15-25,8-13-26-18)7-11-24-19-22-9-1-10-23-19/h1-5,9-10,18H,6-8,11-15H2,(H,22,23,24)/t18-,20+/m1/s1.
What are the key properties of N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine?
N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine has a molecular weight of 356.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,7aR)-5-[(4-fluorophenyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 97476325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).