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

C25H22FN5O4S — CID 73140061

IUPACN-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide
SMILESO=S(=O)(NC1COC2C(Nc3nccc(-c4cccc(F)c4)n3)COC12)c1cccc2cccnc12
InChIInChI=1S/C25H22FN5O4S/c26-17-7-1-5-16(12-17)18-9-11-28-25(29-18)30-19-13-34-24-20(14-35-23(19)24)31-36(32,33)21-8-2-4-15-6-3-10-27-22(15)21/h1-12,19-20,23-24,31H,13-14H2,(H,28,29,30)
InChIKeyXOOHYZNUVXMELK-UHFFFAOYSA-N
MW507.55 g/mol
LogP2.76
Rot. Bonds6

About 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

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 (PubChem CID 73140061) has the molecular formula C25H22FN5O4S and a molecular weight of 507.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide
PubChem CID73140061
Molecular FormulaC25H22FN5O4S
Molecular Weight507.55 g/mol
Exact Mass507.14
IUPAC NameN-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide
SMILESO=S(=O)(NC1COC2C(Nc3nccc(-c4cccc(F)c4)n3)COC12)c1cccc2cccnc12
InChIInChI=1S/C25H22FN5O4S/c26-17-7-1-5-16(12-17)18-9-11-28-25(29-18)30-19-13-34-24-20(14-35-23(19)24)31-36(32,33)21-8-2-4-15-6-3-10-27-22(15)21/h1-12,19-20,23-24,31H,13-14H2,(H,28,29,30)
InChIKeyXOOHYZNUVXMELK-UHFFFAOYSA-N
XLogP2.76
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]quinoline-8-sulfonamide
CID 73139069
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
(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-[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
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
(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
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
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
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
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
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
N-[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-cyanobenzenesulfonamide
CID 162810816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(NC1COC2C(Nc3nccc(-c4cccc(F)c4)n3)COC12)c1cccc2cccnc12.
What is the InChIKey of 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?
The InChIKey is XOOHYZNUVXMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4S/c26-17-7-1-5-16(12-17)18-9-11-28-25(29-18)30-19-13-34-24-20(14-35-23(19)24)31-36(32,33)21-8-2-4-15-6-3-10-27-22(15)21/h1-12,19-20,23-24,31H,13-14H2,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 507.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73140061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).