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

C22H21N5O3 — CID 163013312

IUPAC3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccco3)n2)c1
InChIInChI=1S/C22H21N5O3/c23-10-14-3-1-4-15(9-14)11-25-17-12-29-21-18(13-30-20(17)21)27-22-24-7-6-16(26-22)19-5-2-8-28-19/h1-9,17-18,20-21,25H,11-13H2,(H,24,26,27)/t17-,18+,20-,21+/m1/s1
InChIKeyYJCRPQUEEXZXCD-JYRKZWEQSA-N
MW403.44 g/mol
LogP2.34
Rot. Bonds6

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

3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile (PubChem CID 163013312) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
PubChem CID163013312
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccco3)n2)c1
InChIInChI=1S/C22H21N5O3/c23-10-14-3-1-4-15(9-14)11-25-17-12-29-21-18(13-30-20(17)21)27-22-24-7-6-16(26-22)19-5-2-8-28-19/h1-9,17-18,20-21,25H,11-13H2,(H,24,26,27)/t17-,18+,20-,21+/m1/s1
InChIKeyYJCRPQUEEXZXCD-JYRKZWEQSA-N
XLogP2.34
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

3-[[[(3S,3aR,6S,6aR)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
CID 11912991
3-[[[(3S,3aS,6R,6aR)-6-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
CID 162806334
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
3-[2-[(6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 73139939
(3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 11913021
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
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
[(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
[(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
[(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 163150166
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile (CID 163013312) is 3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile is N#Cc1cccc(CN[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccco3)n2)c1.
What is the InChIKey of 3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile?
The InChIKey is YJCRPQUEEXZXCD-JYRKZWEQSA-N. The full InChI is InChI=1S/C22H21N5O3/c23-10-14-3-1-4-15(9-14)11-25-17-12-29-21-18(13-30-20(17)21)27-22-24-7-6-16(26-22)19-5-2-8-28-19/h1-9,17-18,20-21,25H,11-13H2,(H,24,26,27)/t17-,18+,20-,21+/m1/s1.
What are the key properties of 3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile?
3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile has a molecular weight of 403.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3R,3aR,6S,6aS)-6-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 163013312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).