N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide

C32H30N8O4S — CID 118433764

IUPACN-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3c(N)ncnc3NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c2)ccc1O
InChIInChI=1S/C32H30N8O4S/c1-19-14-15-39-28(19)32(42)40(24-10-5-4-6-11-24)31(37-39)21(3)36-30-27(29(33)34-18-35-30)22-8-7-9-23(17-22)38-45(43,44)25-12-13-26(41)20(2)16-25/h4-18,21,38,41H,1-3H3,(H3,33,34,35,36)
InChIKeyRVOXXQSFZGOPRO-UHFFFAOYSA-N
MW622.71 g/mol
LogP4.82
Rot. Bonds8

About N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide

N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide (PubChem CID 118433764) has the molecular formula C32H30N8O4S and a molecular weight of 622.71 g/mol. Its IUPAC name is N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide
PubChem CID118433764
Molecular FormulaC32H30N8O4S
Molecular Weight622.71 g/mol
Exact Mass622.21
IUPAC NameN-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3c(N)ncnc3NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c2)ccc1O
InChIInChI=1S/C32H30N8O4S/c1-19-14-15-39-28(19)32(42)40(24-10-5-4-6-11-24)31(37-39)21(3)36-30-27(29(33)34-18-35-30)22-8-7-9-23(17-22)38-45(43,44)25-12-13-26(41)20(2)16-25/h4-18,21,38,41H,1-3H3,(H3,33,34,35,36)
InChIKeyRVOXXQSFZGOPRO-UHFFFAOYSA-N
XLogP4.82
TPSA169.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide (CID 118433764) is N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cccc(-c3c(N)ncnc3NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c2)ccc1O.
What is the InChIKey of N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide?
The InChIKey is RVOXXQSFZGOPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O4S/c1-19-14-15-39-28(19)32(42)40(24-10-5-4-6-11-24)31(37-39)21(3)36-30-27(29(33)34-18-35-30)22-8-7-9-23(17-22)38-45(43,44)25-12-13-26(41)20(2)16-25/h4-18,21,38,41H,1-3H3,(H3,33,34,35,36).
What are the key properties of N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide?
N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide has a molecular weight of 622.71 g/mol, XLogP of 4.82, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]phenyl]-4-hydroxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 118433764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).