3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide

C30H30N10O3 — CID 90344708

IUPAC3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide
SMILESCc1cc(C(=O)NCc2c(CO)cnc(C)c2O)cc(-c2nc(C(C)Nc3ncnc(N)c3C#N)nn3ccc(C)c23)c1
InChIInChI=1S/C30H30N10O3/c1-15-7-19(9-20(8-15)30(43)34-12-23-21(13-41)11-33-17(3)26(23)42)24-25-16(2)5-6-40(25)39-28(38-24)18(4)37-29-22(10-31)27(32)35-14-36-29/h5-9,11,14,18,41-42H,12-13H2,1-4H3,(H,34,43)(H3,32,35,36,37)
InChIKeyXBNRWTQQSWQFDN-UHFFFAOYSA-N
MW578.64 g/mol
LogP3.26
Rot. Bonds8

About 3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide

3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide (PubChem CID 90344708) has the molecular formula C30H30N10O3 and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide
PubChem CID90344708
Molecular FormulaC30H30N10O3
Molecular Weight578.64 g/mol
Exact Mass578.25
IUPAC Name3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide
SMILESCc1cc(C(=O)NCc2c(CO)cnc(C)c2O)cc(-c2nc(C(C)Nc3ncnc(N)c3C#N)nn3ccc(C)c23)c1
InChIInChI=1S/C30H30N10O3/c1-15-7-19(9-20(8-15)30(43)34-12-23-21(13-41)11-33-17(3)26(23)42)24-25-16(2)5-6-40(25)39-28(38-24)18(4)37-29-22(10-31)27(32)35-14-36-29/h5-9,11,14,18,41-42H,12-13H2,1-4H3,(H,34,43)(H3,32,35,36,37)
InChIKeyXBNRWTQQSWQFDN-UHFFFAOYSA-N
XLogP3.26
TPSA200.26 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide?
The IUPAC name of 3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide (CID 90344708) is 3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide.
What is the SMILES notation for 3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide?
The canonical SMILES for 3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide is Cc1cc(C(=O)NCc2c(CO)cnc(C)c2O)cc(-c2nc(C(C)Nc3ncnc(N)c3C#N)nn3ccc(C)c23)c1.
What is the InChIKey of 3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide?
The InChIKey is XBNRWTQQSWQFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N10O3/c1-15-7-19(9-20(8-15)30(43)34-12-23-21(13-41)11-33-17(3)26(23)42)24-25-16(2)5-6-40(25)39-28(38-24)18(4)37-29-22(10-31)27(32)35-14-36-29/h5-9,11,14,18,41-42H,12-13H2,1-4H3,(H,34,43)(H3,32,35,36,37).
What are the key properties of 3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide?
3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide has a molecular weight of 578.64 g/mol, XLogP of 3.26, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-5-methylbenzamide is sourced from PubChem (CID 90344708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).