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

C22H22N4O4S — CID 11912821

IUPACN-[(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
SMILESCOc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C22H22N4O4S/c1-28-14-6-4-13(5-7-14)15-8-9-23-22(25-15)26-17-12-30-19-16(11-29-20(17)19)24-21(27)18-3-2-10-31-18/h2-10,16-17,19-20H,11-12H2,1H3,(H,24,27)(H,23,25,26)/t16-,17-,19+,20+/m0/s1
InChIKeyFWZFXYSMMABBHF-RAUXBKROSA-N
MW438.51 g/mol
LogP2.59
Rot. Bonds6

About 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

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 (PubChem CID 11912821) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11912821
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[(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
SMILESCOc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)c3cccs3)n2)cc1
InChIInChI=1S/C22H22N4O4S/c1-28-14-6-4-13(5-7-14)15-8-9-23-22(25-15)26-17-12-30-19-16(11-29-20(17)19)24-21(27)18-3-2-10-31-18/h2-10,16-17,19-20H,11-12H2,1H3,(H,24,27)(H,23,25,26)/t16-,17-,19+,20+/m0/s1
InChIKeyFWZFXYSMMABBHF-RAUXBKROSA-N
XLogP2.59
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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]-4-methoxybenzamide
CID 11912001
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-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73139550
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
1-(4-methoxyphenyl)-3-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73148989
N-[3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-thiophen-2-ylacetamide
CID 73139431
N-[(3S,3aR,6S,6aR)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-thiophen-2-ylacetamide
CID 11912566
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
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
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]morpholine-4-carboxamide
CID 11912818
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)c3cccs3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is FWZFXYSMMABBHF-RAUXBKROSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-28-14-6-4-13(5-7-14)15-8-9-23-22(25-15)26-17-12-30-19-16(11-29-20(17)19)24-21(27)18-3-2-10-31-18/h2-10,16-17,19-20H,11-12H2,1H3,(H,24,27)(H,23,25,26)/t16-,17-,19+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 438.51 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11912821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).