4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C20H18N8O2 — CID 78322822

IUPAC4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(Oc3cccc(O)c3)c12
InChIInChI=1S/C20H18N8O2/c1-11-6-7-28-16(11)20(30-14-5-3-4-13(29)8-14)26-18(27-28)12(2)25-19-15(9-21)17(22)23-10-24-19/h3-8,10,12,29H,1-2H3,(H3,22,23,24,25)/t12-/m0/s1
InChIKeyHUYRLPFPNNAXQM-LBPRGKRZSA-N
MW402.42 g/mol
LogP2.95
Rot. Bonds5

About 4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 78322822) has the molecular formula C20H18N8O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID78322822
Molecular FormulaC20H18N8O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(Oc3cccc(O)c3)c12
InChIInChI=1S/C20H18N8O2/c1-11-6-7-28-16(11)20(30-14-5-3-4-13(29)8-14)26-18(27-28)12(2)25-19-15(9-21)17(22)23-10-24-19/h3-8,10,12,29H,1-2H3,(H3,22,23,24,25)/t12-/m0/s1
InChIKeyHUYRLPFPNNAXQM-LBPRGKRZSA-N
XLogP2.95
TPSA147.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-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-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 78322822) is 4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(Oc3cccc(O)c3)c12.
What is the InChIKey of 4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is HUYRLPFPNNAXQM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18N8O2/c1-11-6-7-28-16(11)20(30-14-5-3-4-13(29)8-14)26-18(27-28)12(2)25-19-15(9-21)17(22)23-10-24-19/h3-8,10,12,29H,1-2H3,(H3,22,23,24,25)/t12-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 402.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[4-(3-hydroxyphenoxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78322822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).