methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate

C27H29N5O6 — CID 11911800

IUPACmethyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C27H29N5O6/c1-32(2)17-10-8-16(9-11-17)19-12-13-28-26(29-19)30-21-14-36-24-22(15-37-23(21)24)38-27(34)31-20-7-5-4-6-18(20)25(33)35-3/h4-13,21-24H,14-15H2,1-3H3,(H,31,34)(H,28,29,30)/t21-,22+,23+,24+/m0/s1
InChIKeyQMJSDSJWBDQWAT-OLKYXYMISA-N
MW519.56 g/mol
LogP3.19
Rot. Bonds7

About methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate

methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate (PubChem CID 11911800) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate
PubChem CID11911800
Molecular FormulaC27H29N5O6
Molecular Weight519.56 g/mol
Exact Mass519.21
IUPAC Namemethyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C27H29N5O6/c1-32(2)17-10-8-16(9-11-17)19-12-13-28-26(29-19)30-21-14-36-24-22(15-37-23(21)24)38-27(34)31-20-7-5-4-6-18(20)25(33)35-3/h4-13,21-24H,14-15H2,1-3H3,(H,31,34)(H,28,29,30)/t21-,22+,23+,24+/m0/s1
InChIKeyQMJSDSJWBDQWAT-OLKYXYMISA-N
XLogP3.19
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate 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

[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methylphenyl)carbamate
CID 11911647
[(3S,3aS,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162801824
2-[[(3S,3aR,6S,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid
CID 11911871
2-[[(3R,3aR,6S,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid
CID 162979298
[(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
[(3S,3aS,6S,6aS)-3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
CID 162894218
[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
CID 73139791
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-(dimethylamino)phenyl]thiourea
CID 11911704
1-[(3S,3aR,6S,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-ethylurea
CID 11939796
1-[(3S,3aR,6S,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-cyclohexylurea
CID 11939797
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
[(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?
The IUPAC name of methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate (CID 11911800) is methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate.
What is the SMILES notation for methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?
The canonical SMILES for methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate is COC(=O)c1ccccc1NC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(N(C)C)cc2)n1.
What is the InChIKey of methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?
The InChIKey is QMJSDSJWBDQWAT-OLKYXYMISA-N. The full InChI is InChI=1S/C27H29N5O6/c1-32(2)17-10-8-16(9-11-17)19-12-13-28-26(29-19)30-21-14-36-24-22(15-37-23(21)24)38-27(34)31-20-7-5-4-6-18(20)25(33)35-3/h4-13,21-24H,14-15H2,1-3H3,(H,31,34)(H,28,29,30)/t21-,22+,23+,24+/m0/s1.
What are the key properties of methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate?
methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate has a molecular weight of 519.56 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,3aR,6R,6aS)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonylamino]benzoate is sourced from PubChem (CID 11911800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).