N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide

C31H29N9O5S — CID 118433846

IUPACN-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3c(N)ncnc3NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c[nH]c2=O)cc1
InChIInChI=1S/C31H29N9O5S/c1-18-13-14-39-26(18)31(42)40(21-7-5-4-6-8-21)29(37-39)19(2)36-28-25(27(32)34-17-35-28)20-15-24(30(41)33-16-20)38-46(43,44)23-11-9-22(45-3)10-12-23/h4-17,19,38H,1-3H3,(H,33,41)(H3,32,34,35,36)
InChIKeyOCBHSYLAOUUHPO-UHFFFAOYSA-N
MW639.70 g/mol
LogP3.50
Rot. Bonds9

About N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide

N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 118433846) has the molecular formula C31H29N9O5S and a molecular weight of 639.70 g/mol. Its IUPAC name is N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide
PubChem CID118433846
Molecular FormulaC31H29N9O5S
Molecular Weight639.70 g/mol
Exact Mass639.20
IUPAC NameN-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3c(N)ncnc3NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c[nH]c2=O)cc1
InChIInChI=1S/C31H29N9O5S/c1-18-13-14-39-26(18)31(42)40(21-7-5-4-6-8-21)29(37-39)19(2)36-28-25(27(32)34-17-35-28)20-15-24(30(41)33-16-20)38-46(43,44)23-11-9-22(45-3)10-12-23/h4-17,19,38H,1-3H3,(H,33,41)(H3,32,34,35,36)
InChIKeyOCBHSYLAOUUHPO-UHFFFAOYSA-N
XLogP3.50
TPSA191.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide (CID 118433846) is N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(-c3c(N)ncnc3NC(C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c[nH]c2=O)cc1.
What is the InChIKey of N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide?
The InChIKey is OCBHSYLAOUUHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O5S/c1-18-13-14-39-26(18)31(42)40(21-7-5-4-6-8-21)29(37-39)19(2)36-28-25(27(32)34-17-35-28)20-15-24(30(41)33-16-20)38-46(43,44)23-11-9-22(45-3)10-12-23/h4-17,19,38H,1-3H3,(H,33,41)(H3,32,34,35,36).
What are the key properties of N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide?
N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 639.70 g/mol, XLogP of 3.50, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-6-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]pyrimidin-5-yl]-2-oxo-1H-pyridin-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 118433846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).