1-[(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]-3-(4-acetylphenyl)urea

C26H27N5O5 — CID 11941660

IUPAC1-[(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]-3-(4-acetylphenyl)urea
SMILESCOc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C26H27N5O5/c1-15(32)16-3-7-18(8-4-16)28-26(33)31-22-14-36-23-21(13-35-24(22)23)30-25-27-12-11-20(29-25)17-5-9-19(34-2)10-6-17/h3-12,21-24H,13-14H2,1-2H3,(H,27,29,30)(H2,28,31,33)/t21-,22-,23+,24+/m0/s1
InChIKeyQKUOPPCKNIULIM-CJRSTVEYSA-N
MW489.53 g/mol
LogP3.12
Rot. Bonds7

About 1-[(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]-3-(4-acetylphenyl)urea

1-[(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]-3-(4-acetylphenyl)urea (PubChem CID 11941660) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 1-[(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]-3-(4-acetylphenyl)urea.

Molecular Properties

Compound Name1-[(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]-3-(4-acetylphenyl)urea
PubChem CID11941660
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name1-[(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]-3-(4-acetylphenyl)urea
SMILESCOc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C26H27N5O5/c1-15(32)16-3-7-18(8-4-16)28-26(33)31-22-14-36-23-21(13-35-24(22)23)30-25-27-12-11-20(29-25)17-5-9-19(34-2)10-6-17/h3-12,21-24H,13-14H2,1-2H3,(H,27,29,30)(H2,28,31,33)/t21-,22-,23+,24+/m0/s1
InChIKeyQKUOPPCKNIULIM-CJRSTVEYSA-N
XLogP3.12
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(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]-3-(4-acetylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040229
N-[3-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127041806
N-(2-aminophenyl)-4-((4-(4-(2-(dimethylamino)ethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570974
[2-Methoxy-6-(3-oxazol-5-yl-phenyl)-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 53324534
4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 72724988
N-cyclohexyl-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724989
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
CID 141359112
1-[(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]-3-(3-cyanophenyl)urea
CID 11912003
1-[(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]-3-ethylurea
CID 11941655
1-[(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]-3-(3,5-dimethoxyphenyl)urea
CID 11941661
1-[(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]-3-phenylurea
CID 40724249
N-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108322

Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-(4-acetylphenyl)urea?
The IUPAC name of 1-[(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]-3-(4-acetylphenyl)urea (CID 11941660) is 1-[(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]-3-(4-acetylphenyl)urea.
What is the SMILES notation for 1-[(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]-3-(4-acetylphenyl)urea?
The canonical SMILES for 1-[(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]-3-(4-acetylphenyl)urea is COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1.
What is the InChIKey of 1-[(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]-3-(4-acetylphenyl)urea?
The InChIKey is QKUOPPCKNIULIM-CJRSTVEYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-15(32)16-3-7-18(8-4-16)28-26(33)31-22-14-36-23-21(13-35-24(22)23)30-25-27-12-11-20(29-25)17-5-9-19(34-2)10-6-17/h3-12,21-24H,13-14H2,1-2H3,(H,27,29,30)(H2,28,31,33)/t21-,22-,23+,24+/m0/s1.
What are the key properties of 1-[(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]-3-(4-acetylphenyl)urea?
1-[(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]-3-(4-acetylphenyl)urea has a molecular weight of 489.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-(4-acetylphenyl)urea is sourced from PubChem (CID 11941660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).