N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide

C29H29N7O3S — CID 90386064

IUPACN-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C29H29N7O3S/c1-29(2,3)34-40(37,38)24-15-21(16-31-28(24)39-4)26-32-27(35-17-20-11-8-13-30-23(20)18-35)25-22(12-14-36(25)33-26)19-9-6-5-7-10-19/h5-16,34H,17-18H2,1-4H3
InChIKeyJBHIGIYBEGYWDM-UHFFFAOYSA-N
MW555.66 g/mol
LogP4.46
Rot. Bonds6

About N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide

N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide (PubChem CID 90386064) has the molecular formula C29H29N7O3S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
PubChem CID90386064
Molecular FormulaC29H29N7O3S
Molecular Weight555.66 g/mol
Exact Mass555.21
IUPAC NameN-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C29H29N7O3S/c1-29(2,3)34-40(37,38)24-15-21(16-31-28(24)39-4)26-32-27(35-17-20-11-8-13-30-23(20)18-35)25-22(12-14-36(25)33-26)19-9-6-5-7-10-19/h5-16,34H,17-18H2,1-4H3
InChIKeyJBHIGIYBEGYWDM-UHFFFAOYSA-N
XLogP4.46
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide with MolForge

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CID 122184242

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide (CID 90386064) is N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide is COc1ncc(-c2nc(N3Cc4cccnc4C3)c3c(-c4ccccc4)ccn3n2)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is JBHIGIYBEGYWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3S/c1-29(2,3)34-40(37,38)24-15-21(16-31-28(24)39-4)26-32-27(35-17-20-11-8-13-30-23(20)18-35)25-22(12-14-36(25)33-26)19-9-6-5-7-10-19/h5-16,34H,17-18H2,1-4H3.
What are the key properties of N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide?
N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 555.66 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 90386064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).