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

C21H25FN4O3 — CID 73140058

IUPACN-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1COC2C(Nc3nccc(-c4cccc(F)c4)n3)COC12
InChIInChI=1S/C21H25FN4O3/c1-21(2,3)19(27)24-15-10-28-18-16(11-29-17(15)18)26-20-23-8-7-14(25-20)12-5-4-6-13(22)9-12/h4-9,15-18H,10-11H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyQKVRVMHLNRJLIR-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.39
Rot. Bonds4

About 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

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 (PubChem CID 73140058) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 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]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide
PubChem CID73140058
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1COC2C(Nc3nccc(-c4cccc(F)c4)n3)COC12
InChIInChI=1S/C21H25FN4O3/c1-21(2,3)19(27)24-15-10-28-18-16(11-29-17(15)18)26-20-23-8-7-14(25-20)12-5-4-6-13(22)9-12/h4-9,15-18H,10-11H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyQKVRVMHLNRJLIR-UHFFFAOYSA-N
XLogP2.39
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[(3S,3aS,6R,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
CID 162810394
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-[(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
(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
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
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
[(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
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
(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-[(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
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

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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide (CID 73140058) is 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.
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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC1COC2C(Nc3nccc(-c4cccc(F)c4)n3)COC12.
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]-2,2-dimethylpropanamide?
The InChIKey is QKVRVMHLNRJLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-21(2,3)19(27)24-15-10-28-18-16(11-29-17(15)18)26-20-23-8-7-14(25-20)12-5-4-6-13(22)9-12/h4-9,15-18H,10-11H2,1-3H3,(H,24,27)(H,23,25,26).
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]-2,2-dimethylpropanamide?
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 has a molecular weight of 400.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 73140058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).