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

C31H33N9O4 — CID 164749441

IUPAC2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
SMILESCn1cc(-c2ccnc(-n3ncn4c5c(cc4c3=O)CCCC5)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C31H33N9O4/c1-36-13-20(10-25(30(36)42)34-28-12-21-14-37(22-16-44-17-22)8-9-39(21)35-28)23-6-7-32-29(24(23)15-41)40-31(43)27-11-19-4-2-3-5-26(19)38(27)18-33-40/h6-7,10-13,18,22,41H,2-5,8-9,14-17H2,1H3,(H,34,35)
InChIKeyZLUHTSBFVURVCN-UHFFFAOYSA-N
MW595.66 g/mol
LogP1.77
Rot. Bonds6

About 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]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-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (PubChem CID 164749441) has the molecular formula C31H33N9O4 and a molecular weight of 595.66 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]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-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
PubChem CID164749441
Molecular FormulaC31H33N9O4
Molecular Weight595.66 g/mol
Exact Mass595.27
IUPAC Name2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
SMILESCn1cc(-c2ccnc(-n3ncn4c5c(cc4c3=O)CCCC5)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C31H33N9O4/c1-36-13-20(10-25(30(36)42)34-28-12-21-14-37(22-16-44-17-22)8-9-39(21)35-28)23-6-7-32-29(24(23)15-41)40-31(43)27-11-19-4-2-3-5-26(19)38(27)18-33-40/h6-7,10-13,18,22,41H,2-5,8-9,14-17H2,1H3,(H,34,35)
InChIKeyZLUHTSBFVURVCN-UHFFFAOYSA-N
XLogP1.77
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]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-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]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-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (CID 164749441) is 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]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-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]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-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one is Cn1cc(-c2ccnc(-n3ncn4c5c(cc4c3=O)CCCC5)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]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 ZLUHTSBFVURVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O4/c1-36-13-20(10-25(30(36)42)34-28-12-21-14-37(22-16-44-17-22)8-9-39(21)35-28)23-6-7-32-29(24(23)15-41)40-31(43)27-11-19-4-2-3-5-26(19)38(27)18-33-40/h6-7,10-13,18,22,41H,2-5,8-9,14-17H2,1H3,(H,34,35).
What are the key properties of 2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]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-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]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 595.66 g/mol, XLogP of 1.77, 6 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-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]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 164749441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).