6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

C25H27FN4O2 — CID 73140085

IUPAC6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
SMILESFc1cccc(-c2ccnc(NC3COC4C(NCCCc5ccccc5)COC34)n2)c1
InChIInChI=1S/C25H27FN4O2/c26-19-10-4-9-18(14-19)20-11-13-28-25(29-20)30-22-16-32-23-21(15-31-24(22)23)27-12-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-11,13-14,21-24,27H,5,8,12,15-16H2,(H,28,29,30)
InChIKeyUXSITIAPEVMRHB-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.45
Rot. Bonds8

About 6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine

6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (PubChem CID 73140085) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.

Molecular Properties

Compound Name6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
PubChem CID73140085
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
SMILESFc1cccc(-c2ccnc(NC3COC4C(NCCCc5ccccc5)COC34)n2)c1
InChIInChI=1S/C25H27FN4O2/c26-19-10-4-9-18(14-19)20-11-13-28-25(29-20)30-22-16-32-23-21(15-31-24(22)23)27-12-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-11,13-14,21-24,27H,5,8,12,15-16H2,(H,28,29,30)
InChIKeyUXSITIAPEVMRHB-UHFFFAOYSA-N
XLogP3.45
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine with MolForge

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Related Compounds

(3R,3aR,6S,6aS)-6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 162802999
(3S,3aS,6R,6aR)-6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 163127498
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]cyclopropanecarboxamide
CID 11913349
1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73140063
N-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
CID 73140058
methyl 2-[[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 73139577
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiophene-2-carboxamide
CID 11913353
N-[(3R,3aR,6S,6aS)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiophene-2-sulfonamide
CID 163124064
N-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide
CID 73140061
1-[(3R,3aR,6S,6aS)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162818996
[(3S,3aR,6R,6aS)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-methoxyphenyl)carbamate
CID 11913118
4-oxo-4-[[3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]butanoic acid
CID 73139114

Frequently Asked Questions

What is the IUPAC name of 6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The IUPAC name of 6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine (CID 73140085) is 6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine.
What is the SMILES notation for 6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The canonical SMILES for 6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is Fc1cccc(-c2ccnc(NC3COC4C(NCCCc5ccccc5)COC34)n2)c1.
What is the InChIKey of 6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
The InChIKey is UXSITIAPEVMRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-19-10-4-9-18(14-19)20-11-13-28-25(29-20)30-22-16-32-23-21(15-31-24(22)23)27-12-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-11,13-14,21-24,27H,5,8,12,15-16H2,(H,28,29,30).
What are the key properties of 6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine?
6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine has a molecular weight of 434.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine is sourced from PubChem (CID 73140085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).