N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide

C28H29N9O4S — CID 129012393

IUPACN-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2c[nH]c3ncnc(N[C@@H](C)C4Nn5ccc(C)c5C(=O)N4c4ccccc4)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H29N9O4S/c1-16-10-11-36-23(16)28(38)37(19-8-6-5-7-9-19)26(34-36)17(2)33-25-22-20(14-29-24(22)31-15-32-25)18-12-21(35-42(4,39)40)27(41-3)30-13-18/h5-15,17,26,34-35H,1-4H3,(H2,29,31,32,33)/t17-,26?/m0/s1
InChIKeyHDJLTTAHIDBKDL-WFFHQLTOSA-N
MW587.67 g/mol
LogP3.54
Rot. Bonds8

About N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide

N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 129012393) has the molecular formula C28H29N9O4S and a molecular weight of 587.67 g/mol. Its IUPAC name is N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide
PubChem CID129012393
Molecular FormulaC28H29N9O4S
Molecular Weight587.67 g/mol
Exact Mass587.21
IUPAC NameN-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2c[nH]c3ncnc(N[C@@H](C)C4Nn5ccc(C)c5C(=O)N4c4ccccc4)c23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H29N9O4S/c1-16-10-11-36-23(16)28(38)37(19-8-6-5-7-9-19)26(34-36)17(2)33-25-22-20(14-29-24(22)31-15-32-25)18-12-21(35-42(4,39)40)27(41-3)30-13-18/h5-15,17,26,34-35H,1-4H3,(H2,29,31,32,33)/t17-,26?/m0/s1
InChIKeyHDJLTTAHIDBKDL-WFFHQLTOSA-N
XLogP3.54
TPSA159.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide (CID 129012393) is N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2c[nH]c3ncnc(N[C@@H](C)C4Nn5ccc(C)c5C(=O)N4c4ccccc4)c23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is HDJLTTAHIDBKDL-WFFHQLTOSA-N. The full InChI is InChI=1S/C28H29N9O4S/c1-16-10-11-36-23(16)28(38)37(19-8-6-5-7-9-19)26(34-36)17(2)33-25-22-20(14-29-24(22)31-15-32-25)18-12-21(35-42(4,39)40)27(41-3)30-13-18/h5-15,17,26,34-35H,1-4H3,(H2,29,31,32,33)/t17-,26?/m0/s1.
What are the key properties of N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide?
N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 587.67 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 129012393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).