[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate

C21H21N5O4 — CID 162812929

IUPAC[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C21H21N5O4/c1-2-7-24-21(27)30-17-12-29-18-16(11-28-19(17)18)26-20-23-8-6-15(25-20)14-5-3-4-13(9-14)10-22/h2-6,8-9,16-19H,1,7,11-12H2,(H,24,27)(H,23,25,26)/t16-,17-,18-,19+/m0/s1
InChIKeyBMCLHEQUDQUJRN-CADBVGFASA-N
MW407.43 g/mol
LogP1.87
Rot. Bonds6

About [(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate

[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate (PubChem CID 162812929) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is [(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate.

Molecular Properties

Compound Name[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate
PubChem CID162812929
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate
SMILESC=CCNC(=O)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C21H21N5O4/c1-2-7-24-21(27)30-17-12-29-18-16(11-28-19(17)18)26-20-23-8-6-15(25-20)14-5-3-4-13(9-14)10-22/h2-6,8-9,16-19H,1,7,11-12H2,(H,24,27)(H,23,25,26)/t16-,17-,18-,19+/m0/s1
InChIKeyBMCLHEQUDQUJRN-CADBVGFASA-N
XLogP1.87
TPSA118.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate with MolForge

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Related Compounds

2-[[3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 73139940
methyl 2-[[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 162812487
3-[2-[(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 73139939
3-[2-[[(3R,3aR,6R,6aS)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]pyrimidin-4-yl]benzonitrile
CID 162811414
N-[3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1,3-benzodioxole-5-carboxamide
CID 73149113
[(3S,3aR,6R,6aS)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-cyanophenyl)carbamate
CID 11913062
[(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
methyl 2-[[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 73139577
[(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,3aR,6R,6aS)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-methoxyphenyl)carbamate
CID 11913118
[(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-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 73139843

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate?
The IUPAC name of [(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate (CID 162812929) is [(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate.
What is the SMILES notation for [(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate?
The canonical SMILES for [(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate is C=CCNC(=O)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(C#N)c2)n1.
What is the InChIKey of [(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate?
The InChIKey is BMCLHEQUDQUJRN-CADBVGFASA-N. The full InChI is InChI=1S/C21H21N5O4/c1-2-7-24-21(27)30-17-12-29-18-16(11-28-19(17)18)26-20-23-8-6-15(25-20)14-5-3-4-13(9-14)10-22/h2-6,8-9,16-19H,1,7,11-12H2,(H,24,27)(H,23,25,26)/t16-,17-,18-,19+/m0/s1.
What are the key properties of [(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate?
[(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate has a molecular weight of 407.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6S,6aS)-3-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-prop-2-enylcarbamate is sourced from PubChem (CID 162812929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).