N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide

C24H26N4O5S — CID 73138996

IUPACN-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(-c2ccnc(NC3COC4C(NS(=O)(=O)Cc5ccccc5)COC34)n2)cc1
InChIInChI=1S/C24H26N4O5S/c1-31-18-9-7-17(8-10-18)19-11-12-25-24(26-19)27-20-13-32-23-21(14-33-22(20)23)28-34(29,30)15-16-5-3-2-4-6-16/h2-12,20-23,28H,13-15H2,1H3,(H,25,26,27)
InChIKeyXZANQSAWLQRRSU-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.22
Rot. Bonds8

About N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide

N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide (PubChem CID 73138996) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide
PubChem CID73138996
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC NameN-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(-c2ccnc(NC3COC4C(NS(=O)(=O)Cc5ccccc5)COC34)n2)cc1
InChIInChI=1S/C24H26N4O5S/c1-31-18-9-7-17(8-10-18)19-11-12-25-24(26-19)27-20-13-32-23-21(14-33-22(20)23)28-34(29,30)15-16-5-3-2-4-6-16/h2-12,20-23,28H,13-15H2,1H3,(H,25,26,27)
InChIKeyXZANQSAWLQRRSU-UHFFFAOYSA-N
XLogP2.22
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide with MolForge

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Related Compounds

N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 11912824
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 73139560
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73139550
5-[[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 11912794
2-methoxy-N-[3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73140015
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide
CID 11912001
N-[(3S,3aS,6R,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methylbenzamide
CID 162980082
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiophene-2-carboxamide
CID 11912821
N-[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]furan-2-carboxamide
CID 25390800
[(3S,3aR,6R,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-methoxyphenyl)carbamate
CID 11913109
4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid
CID 11913311
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide (CID 73138996) is N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide is COc1ccc(-c2ccnc(NC3COC4C(NS(=O)(=O)Cc5ccccc5)COC34)n2)cc1.
What is the InChIKey of N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide?
The InChIKey is XZANQSAWLQRRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-31-18-9-7-17(8-10-18)19-11-12-25-24(26-19)27-20-13-32-23-21(14-33-22(20)23)28-34(29,30)15-16-5-3-2-4-6-16/h2-12,20-23,28H,13-15H2,1H3,(H,25,26,27).
What are the key properties of N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide?
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide has a molecular weight of 482.56 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 73138996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).