2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one

C36H40FN9O4 — CID 164749672

IUPAC2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
SMILESC[C@@H]1CN(c2ccc(Nc3cc(-c4ccnc(-n5ncn6c7c(c(F)c6c5=O)CCCC7)c4CO)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1
InChIInChI=1S/C36H40FN9O4/c1-21-15-44(25-18-50-19-25)22(2)14-43(21)24-8-9-31(39-13-24)41-29-12-23(16-42(3)35(29)48)26-10-11-38-34(28(26)17-47)46-36(49)33-32(37)27-6-4-5-7-30(27)45(33)20-40-46/h8-13,16,20-22,25,47H,4-7,14-15,17-19H2,1-3H3,(H,39,41)/t21-,22+/m0/s1
InChIKeyUHNFEZWAKDRKHD-FCHUYYIVSA-N
MW681.77 g/mol
LogP3.19
Rot. Bonds7

About 2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one

2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (PubChem CID 164749672) has the molecular formula C36H40FN9O4 and a molecular weight of 681.77 g/mol. Its IUPAC name is 2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one.

Molecular Properties

Compound Name2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
PubChem CID164749672
Molecular FormulaC36H40FN9O4
Molecular Weight681.77 g/mol
Exact Mass681.32
IUPAC Name2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
SMILESC[C@@H]1CN(c2ccc(Nc3cc(-c4ccnc(-n5ncn6c7c(c(F)c6c5=O)CCCC7)c4CO)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1
InChIInChI=1S/C36H40FN9O4/c1-21-15-44(25-18-50-19-25)22(2)14-43(21)24-8-9-31(39-13-24)41-29-12-23(16-42(3)35(29)48)26-10-11-38-34(28(26)17-47)46-36(49)33-32(37)27-6-4-5-7-30(27)45(33)20-40-46/h8-13,16,20-22,25,47H,4-7,14-15,17-19H2,1-3H3,(H,39,41)/t21-,22+/m0/s1
InChIKeyUHNFEZWAKDRKHD-FCHUYYIVSA-N
XLogP3.19
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The IUPAC name of 2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (CID 164749672) is 2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one.
What is the SMILES notation for 2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The canonical SMILES for 2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one is C[C@@H]1CN(c2ccc(Nc3cc(-c4ccnc(-n5ncn6c7c(c(F)c6c5=O)CCCC7)c4CO)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1.
What is the InChIKey of 2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The InChIKey is UHNFEZWAKDRKHD-FCHUYYIVSA-N. The full InChI is InChI=1S/C36H40FN9O4/c1-21-15-44(25-18-50-19-25)22(2)14-43(21)24-8-9-31(39-13-24)41-29-12-23(16-42(3)35(29)48)26-10-11-38-34(28(26)17-47)46-36(49)33-32(37)27-6-4-5-7-30(27)45(33)20-40-46/h8-13,16,20-22,25,47H,4-7,14-15,17-19H2,1-3H3,(H,39,41)/t21-,22+/m0/s1.
What are the key properties of 2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one has a molecular weight of 681.77 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one is sourced from PubChem (CID 164749672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).