1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea

C27H25N5O5 — CID 11943010

IUPAC1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccco2)n1
InChIInChI=1S/C27H25N5O5/c33-27(29-17-8-10-19(11-9-17)37-18-5-2-1-3-6-18)32-22-16-36-24-21(15-35-25(22)24)31-26-28-13-12-20(30-26)23-7-4-14-34-23/h1-14,21-22,24-25H,15-16H2,(H,28,30,31)(H2,29,32,33)/t21-,22-,24+,25+/m0/s1
InChIKeyWAEHAMONNGAYNZ-ZCAIMPEWSA-N
MW499.53 g/mol
LogP4.30
Rot. Bonds7

About 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea

1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 11943010) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea
PubChem CID11943010
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccco2)n1
InChIInChI=1S/C27H25N5O5/c33-27(29-17-8-10-19(11-9-17)37-18-5-2-1-3-6-18)32-22-16-36-24-21(15-35-25(22)24)31-26-28-13-12-20(30-26)23-7-4-14-34-23/h1-14,21-22,24-25H,15-16H2,(H,28,30,31)(H2,29,32,33)/t21-,22-,24+,25+/m0/s1
InChIKeyWAEHAMONNGAYNZ-ZCAIMPEWSA-N
XLogP4.30
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea with MolForge

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Related Compounds

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
[(3S,3aR,6R,6aS)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate
CID 11913065
2-[2-[[(3R,3aR,6S,6aS)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 162792234
[3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73139784
[(3S,3aR,6R,6aS)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 11912492
1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylthiourea
CID 11941296
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-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11913071
1-(4-acetylphenyl)-3-[3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73147304
2-phenoxy-N-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73139998
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
methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 11883255

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea (CID 11943010) is 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea is O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccco2)n1.
What is the InChIKey of 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is WAEHAMONNGAYNZ-ZCAIMPEWSA-N. The full InChI is InChI=1S/C27H25N5O5/c33-27(29-17-8-10-19(11-9-17)37-18-5-2-1-3-6-18)32-22-16-36-24-21(15-35-25(22)24)31-26-28-13-12-20(30-26)23-7-4-14-34-23/h1-14,21-22,24-25H,15-16H2,(H,28,30,31)(H2,29,32,33)/t21-,22-,24+,25+/m0/s1.
What are the key properties of 1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea?
1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 499.53 g/mol, XLogP of 4.30, 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-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 11943010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).