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

C35H39N9O4 — CID 164749570

IUPAC2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncn5c6c(cc5c4=O)CCCC6)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H39N9O4/c1-22-16-41(26-19-48-20-26)11-12-42(22)25-7-8-32(37-15-25)39-29-13-24(17-40(2)34(29)46)27-9-10-36-33(28(27)18-45)44-35(47)31-14-23-5-3-4-6-30(23)43(31)21-38-44/h7-10,13-15,17,21-22,26,45H,3-6,11-12,16,18-20H2,1-2H3,(H,37,39)/t22-/m0/s1
InChIKeyDNNMIIRGINDHRX-QFIPXVFZSA-N
MW649.76 g/mol
LogP2.66
Rot. Bonds7

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

2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (PubChem CID 164749570) has the molecular formula C35H39N9O4 and a molecular weight of 649.76 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
PubChem CID164749570
Molecular FormulaC35H39N9O4
Molecular Weight649.76 g/mol
Exact Mass649.31
IUPAC Name2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncn5c6c(cc5c4=O)CCCC6)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H39N9O4/c1-22-16-41(26-19-48-20-26)11-12-42(22)25-7-8-32(37-15-25)39-29-13-24(17-40(2)34(29)46)27-9-10-36-33(28(27)18-45)44-35(47)31-14-23-5-3-4-6-30(23)43(31)21-38-44/h7-10,13-15,17,21-22,26,45H,3-6,11-12,16,18-20H2,1-2H3,(H,37,39)/t22-/m0/s1
InChIKeyDNNMIIRGINDHRX-QFIPXVFZSA-N
XLogP2.66
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-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-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The IUPAC name of 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (CID 164749570) is 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncn5c6c(cc5c4=O)CCCC6)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The InChIKey is DNNMIIRGINDHRX-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H39N9O4/c1-22-16-41(26-19-48-20-26)11-12-42(22)25-7-8-32(37-15-25)39-29-13-24(17-40(2)34(29)46)27-9-10-36-33(28(27)18-45)44-35(47)31-14-23-5-3-4-6-30(23)43(31)21-38-44/h7-10,13-15,17,21-22,26,45H,3-6,11-12,16,18-20H2,1-2H3,(H,37,39)/t22-/m0/s1.
What are the key properties of 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one has a molecular weight of 649.76 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one is sourced from PubChem (CID 164749570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).