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

C22H27N5O2 — CID 162806334

IUPAC3-[[[(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
SMILESCC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NCc2cccc(C#N)c2)n1
InChIInChI=1S/C22H27N5O2/c1-22(2,3)18-7-8-24-21(27-18)26-17-13-29-19-16(12-28-20(17)19)25-11-15-6-4-5-14(9-15)10-23/h4-9,16-17,19-20,25H,11-13H2,1-3H3,(H,24,26,27)/t16-,17+,19-,20+/m0/s1
InChIKeyHVDWECQAMKGAKX-KVPLUYHFSA-N
MW393.49 g/mol
LogP2.38
Rot. Bonds5

About 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

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 (PubChem CID 162806334) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[[(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
PubChem CID162806334
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name3-[[[(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
SMILESCC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NCc2cccc(C#N)c2)n1
InChIInChI=1S/C22H27N5O2/c1-22(2,3)18-7-8-24-21(27-18)26-17-13-29-19-16(12-28-20(17)19)25-11-15-6-4-5-14(9-15)10-23/h4-9,16-17,19-20,25H,11-13H2,1-3H3,(H,24,26,27)/t16-,17+,19-,20+/m0/s1
InChIKeyHVDWECQAMKGAKX-KVPLUYHFSA-N
XLogP2.38
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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-[[[(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
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
(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
5-[[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-5-oxopentanoic acid
CID 11912940
1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylthiourea
CID 74693852
[(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
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-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
CID 51683301
[(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-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 38345731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NCc2cccc(C#N)c2)n1.
What is the InChIKey of 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?
The InChIKey is HVDWECQAMKGAKX-KVPLUYHFSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-22(2,3)18-7-8-24-21(27-18)26-17-13-29-19-16(12-28-20(17)19)25-11-15-6-4-5-14(9-15)10-23/h4-9,16-17,19-20,25H,11-13H2,1-3H3,(H,24,26,27)/t16-,17+,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162806334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).