N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide

C29H36N10O3S — CID 129012441

IUPACN-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc3[nH]cc(C4CC(NS(C)(=O)=O)CC5NNCC54)c13)N2
InChIInChI=1S/C29H36N10O3S/c1-16-9-10-38-25(16)29(40)39(19-7-5-4-6-8-19)28(36-38)17(2)34-27-24-22(13-30-26(24)31-15-32-27)20-11-18(37-43(3,41)42)12-23-21(20)14-33-35-23/h4-10,13,15,17-18,20-21,23,28,33,35-37H,11-12,14H2,1-3H3,(H2,30,31,32,34)/t17-,18?,20?,21?,23?,28?/m0/s1
InChIKeySLZLTZSSHMXVEC-OMOFDNIZSA-N
MW604.74 g/mol
LogP1.99
Rot. Bonds7

About N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide

N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide (PubChem CID 129012441) has the molecular formula C29H36N10O3S and a molecular weight of 604.74 g/mol. Its IUPAC name is N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide
PubChem CID129012441
Molecular FormulaC29H36N10O3S
Molecular Weight604.74 g/mol
Exact Mass604.27
IUPAC NameN-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide
SMILESCc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc3[nH]cc(C4CC(NS(C)(=O)=O)CC5NNCC54)c13)N2
InChIInChI=1S/C29H36N10O3S/c1-16-9-10-38-25(16)29(40)39(19-7-5-4-6-8-19)28(36-38)17(2)34-27-24-22(13-30-26(24)31-15-32-27)20-11-18(37-43(3,41)42)12-23-21(20)14-33-35-23/h4-10,13,15,17-18,20-21,23,28,33,35-37H,11-12,14H2,1-3H3,(H2,30,31,32,34)/t17-,18?,20?,21?,23?,28?/m0/s1
InChIKeySLZLTZSSHMXVEC-OMOFDNIZSA-N
XLogP1.99
TPSA161.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 51.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide with MolForge

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Related Compounds

2-[(1S)-1-[[6-amino-5-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012379
2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012416
(2S)-2-[1-[[5-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one
CID 90102502
(2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one
CID 90103384
[3-(methanesulfonamido)-5-[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]phenyl] methanesulfonate
CID 90102666
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
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
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
N-(1-cyclobutylethyl)-5-methylquinazolin-4-amine
CID 133417844
3-[1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 77436721
[3-fluoro-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 142798216
3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 118433930

Frequently Asked Questions

What is the IUPAC name of N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide?
The IUPAC name of N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide (CID 129012441) is N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide?
The canonical SMILES for N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide is Cc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc3[nH]cc(C4CC(NS(C)(=O)=O)CC5NNCC54)c13)N2.
What is the InChIKey of N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide?
The InChIKey is SLZLTZSSHMXVEC-OMOFDNIZSA-N. The full InChI is InChI=1S/C29H36N10O3S/c1-16-9-10-38-25(16)29(40)39(19-7-5-4-6-8-19)28(36-38)17(2)34-27-24-22(13-30-26(24)31-15-32-27)20-11-18(37-43(3,41)42)12-23-21(20)14-33-35-23/h4-10,13,15,17-18,20-21,23,28,33,35-37H,11-12,14H2,1-3H3,(H2,30,31,32,34)/t17-,18?,20?,21?,23?,28?/m0/s1.
What are the key properties of N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide?
N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide has a molecular weight of 604.74 g/mol, XLogP of 1.99, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[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]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]methanesulfonamide is sourced from PubChem (CID 129012441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).