N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide

C32H33N9O4S — CID 90102642

IUPACN-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide
SMILESCc1ccn2nc(C(C)Nc3ncnc4[nH]cc(-c5cc(NS(C)(=O)=O)cc(N6CCOCC6)c5)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C32H33N9O4S/c1-20-9-10-40-28(20)32(42)41(24-7-5-4-6-8-24)31(37-40)21(2)36-30-27-26(18-33-29(27)34-19-35-30)22-15-23(38-46(3,43)44)17-25(16-22)39-11-13-45-14-12-39/h4-10,15-19,21,38H,11-14H2,1-3H3,(H2,33,34,35,36)
InChIKeyHOUDSJAPBVUEGP-UHFFFAOYSA-N
MW639.74 g/mol
LogP4.11
Rot. Bonds8

About N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide

N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide (PubChem CID 90102642) has the molecular formula C32H33N9O4S and a molecular weight of 639.74 g/mol. Its IUPAC name is N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide
PubChem CID90102642
Molecular FormulaC32H33N9O4S
Molecular Weight639.74 g/mol
Exact Mass639.24
IUPAC NameN-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide
SMILESCc1ccn2nc(C(C)Nc3ncnc4[nH]cc(-c5cc(NS(C)(=O)=O)cc(N6CCOCC6)c5)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C32H33N9O4S/c1-20-9-10-40-28(20)32(42)41(24-7-5-4-6-8-24)31(37-40)21(2)36-30-27-26(18-33-29(27)34-19-35-30)22-15-23(38-46(3,43)44)17-25(16-22)39-11-13-45-14-12-39/h4-10,15-19,21,38H,11-14H2,1-3H3,(H2,33,34,35,36)
InChIKeyHOUDSJAPBVUEGP-UHFFFAOYSA-N
XLogP4.11
TPSA151.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide (CID 90102642) is N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide is Cc1ccn2nc(C(C)Nc3ncnc4[nH]cc(-c5cc(NS(C)(=O)=O)cc(N6CCOCC6)c5)c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide?
The InChIKey is HOUDSJAPBVUEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O4S/c1-20-9-10-40-28(20)32(42)41(24-7-5-4-6-8-24)31(37-40)21(2)36-30-27-26(18-33-29(27)34-19-35-30)22-15-23(38-46(3,43)44)17-25(16-22)39-11-13-45-14-12-39/h4-10,15-19,21,38H,11-14H2,1-3H3,(H2,33,34,35,36).
What are the key properties of N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide?
N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide has a molecular weight of 639.74 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-5-morpholin-4-ylphenyl]methanesulfonamide is sourced from PubChem (CID 90102642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).