2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine

C29H29N9O4S — CID 118433717

IUPAC2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(NS(=O)(=O)N(C)C)cc5O)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C29H29N9O4S/c1-17-12-13-37-25(17)29(40)38(20-8-6-5-7-9-20)28(34-37)18(2)33-27-24-22(15-30-26(24)31-16-32-27)21-11-10-19(14-23(21)39)35-43(41,42)36(3)4/h5-16,18,35,39H,1-4H3,(H2,30,31,32,33)/t18-/m0/s1
InChIKeyBWGKIUPZFWILNX-SFHVURJKSA-N
MW599.68 g/mol
LogP3.83
Rot. Bonds8

About 2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine

2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118433717) has the molecular formula C29H29N9O4S and a molecular weight of 599.68 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID118433717
Molecular FormulaC29H29N9O4S
Molecular Weight599.68 g/mol
Exact Mass599.21
IUPAC Name2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(NS(=O)(=O)N(C)C)cc5O)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C29H29N9O4S/c1-17-12-13-37-25(17)29(40)38(20-8-6-5-7-9-20)28(34-37)18(2)33-27-24-22(15-30-26(24)31-16-32-27)21-11-10-19(14-23(21)39)35-43(41,42)36(3)4/h5-16,18,35,39H,1-4H3,(H2,30,31,32,33)/t18-/m0/s1
InChIKeyBWGKIUPZFWILNX-SFHVURJKSA-N
XLogP3.83
TPSA162.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine (CID 118433717) is 2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine is Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(NS(=O)(=O)N(C)C)cc5O)c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is BWGKIUPZFWILNX-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29N9O4S/c1-17-12-13-37-25(17)29(40)38(20-8-6-5-7-9-20)28(34-37)18(2)33-27-24-22(15-30-26(24)31-16-32-27)21-11-10-19(14-23(21)39)35-43(41,42)36(3)4/h5-16,18,35,39H,1-4H3,(H2,30,31,32,33)/t18-/m0/s1.
What are the key properties of 2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine?
2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 599.68 g/mol, XLogP of 3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[5-[4-(dimethylsulfamoylamino)-2-hydroxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118433717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).