4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C19H22BrN9O — CID 90344682

IUPAC4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1nc(NCC2CCOCC2)c2c(Br)ccn2n1
InChIInChI=1S/C19H22BrN9O/c1-11(26-18-13(8-21)16(22)24-10-25-18)17-27-19(15-14(20)2-5-29(15)28-17)23-9-12-3-6-30-7-4-12/h2,5,10-12H,3-4,6-7,9H2,1H3,(H,23,27,28)(H3,22,24,25,26)
InChIKeyFVPMFTVWUNMUPV-UHFFFAOYSA-N
MW472.35 g/mol
LogP2.75
Rot. Bonds6

About 4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90344682) has the molecular formula C19H22BrN9O and a molecular weight of 472.35 g/mol. Its IUPAC name is 4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID90344682
Molecular FormulaC19H22BrN9O
Molecular Weight472.35 g/mol
Exact Mass471.11
IUPAC Name4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1nc(NCC2CCOCC2)c2c(Br)ccn2n1
InChIInChI=1S/C19H22BrN9O/c1-11(26-18-13(8-21)16(22)24-10-25-18)17-27-19(15-14(20)2-5-29(15)28-17)23-9-12-3-6-30-7-4-12/h2,5,10-12H,3-4,6-7,9H2,1H3,(H,23,27,28)(H3,22,24,25,26)
InChIKeyFVPMFTVWUNMUPV-UHFFFAOYSA-N
XLogP2.75
TPSA139.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 90344682) is 4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1ncnc(N)c1C#N)c1nc(NCC2CCOCC2)c2c(Br)ccn2n1.
What is the InChIKey of 4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is FVPMFTVWUNMUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN9O/c1-11(26-18-13(8-21)16(22)24-10-25-18)17-27-19(15-14(20)2-5-29(15)28-17)23-9-12-3-6-30-7-4-12/h2,5,10-12H,3-4,6-7,9H2,1H3,(H,23,27,28)(H3,22,24,25,26).
What are the key properties of 4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 472.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[5-bromo-4-(oxan-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90344682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).