4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile

C21H18N8O — CID 170069130

IUPAC4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cn2nc3c(c2nc1-c1ccccc1)COC3
InChIInChI=1S/C21H18N8O/c1-12(26-20-14(7-22)19(23)24-11-25-20)15-8-29-21(16-9-30-10-17(16)28-29)27-18(15)13-5-3-2-4-6-13/h2-6,8,11-12H,9-10H2,1H3,(H3,23,24,25,26)/t12-/m0/s1
InChIKeyONQDZGKDAJPJOS-LBPRGKRZSA-N
MW398.43 g/mol
LogP2.84
Rot. Bonds4

About 4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 170069130) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID170069130
Molecular FormulaC21H18N8O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cn2nc3c(c2nc1-c1ccccc1)COC3
InChIInChI=1S/C21H18N8O/c1-12(26-20-14(7-22)19(23)24-11-25-20)15-8-29-21(16-9-30-10-17(16)28-29)27-18(15)13-5-3-2-4-6-13/h2-6,8,11-12H,9-10H2,1H3,(H3,23,24,25,26)/t12-/m0/s1
InChIKeyONQDZGKDAJPJOS-LBPRGKRZSA-N
XLogP2.84
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 170069130) is 4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1cn2nc3c(c2nc1-c1ccccc1)COC3.
What is the InChIKey of 4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ONQDZGKDAJPJOS-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18N8O/c1-12(26-20-14(7-22)19(23)24-11-25-20)15-8-29-21(16-9-30-10-17(16)28-29)27-18(15)13-5-3-2-4-6-13/h2-6,8,11-12H,9-10H2,1H3,(H3,23,24,25,26)/t12-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 398.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-(11-phenyl-4-oxa-7,8,12-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-10-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170069130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).