2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile

C20H16ClN9O — CID 90064372

IUPAC2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N1CCC1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H16ClN9O/c21-13-6-9-29-15(13)19(31)30(11-4-2-1-3-5-11)18(27-29)14-7-8-28(14)17-12(10-22)16(23)25-20(24)26-17/h1-6,9,14H,7-8H2,(H4,23,24,25,26)
InChIKeyMYDMYPVISMFEPT-UHFFFAOYSA-N
MW433.86 g/mol
LogP1.92
Rot. Bonds3

About 2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 90064372) has the molecular formula C20H16ClN9O and a molecular weight of 433.86 g/mol. Its IUPAC name is 2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID90064372
Molecular FormulaC20H16ClN9O
Molecular Weight433.86 g/mol
Exact Mass433.12
IUPAC Name2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N1CCC1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H16ClN9O/c21-13-6-9-29-15(13)19(31)30(11-4-2-1-3-5-11)18(27-29)14-7-8-28(14)17-12(10-22)16(23)25-20(24)26-17/h1-6,9,14H,7-8H2,(H4,23,24,25,26)
InChIKeyMYDMYPVISMFEPT-UHFFFAOYSA-N
XLogP1.92
TPSA144.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile (CID 90064372) is 2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1N1CCC1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is MYDMYPVISMFEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN9O/c21-13-6-9-29-15(13)19(31)30(11-4-2-1-3-5-11)18(27-29)14-7-8-28(14)17-12(10-22)16(23)25-20(24)26-17/h1-6,9,14H,7-8H2,(H4,23,24,25,26).
What are the key properties of 2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 433.86 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90064372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).