10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C32H35N9O4 — CID 164749467

IUPAC10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1cc(-c2ccnc(-n3ncn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C32H35N9O4/c1-32(2)11-19-9-26-31(44)41(34-18-39(26)27(19)12-32)29-24(15-42)23(4-5-33-29)20-8-25(30(43)37(3)13-20)35-28-10-21-14-38(22-16-45-17-22)6-7-40(21)36-28/h4-5,8-10,13,18,22,42H,6-7,11-12,14-17H2,1-3H3,(H,35,36)
InChIKeyPPOYJHZIEKQOFE-UHFFFAOYSA-N
MW609.69 g/mol
LogP2.02
Rot. Bonds6

About 10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749467) has the molecular formula C32H35N9O4 and a molecular weight of 609.69 g/mol. Its IUPAC name is 10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

Compound Name10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749467
Molecular FormulaC32H35N9O4
Molecular Weight609.69 g/mol
Exact Mass609.28
IUPAC Name10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1cc(-c2ccnc(-n3ncn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C32H35N9O4/c1-32(2)11-19-9-26-31(44)41(34-18-39(26)27(19)12-32)29-24(15-42)23(4-5-33-29)20-8-25(30(43)37(3)13-20)35-28-10-21-14-38(22-16-45-17-22)6-7-40(21)36-28/h4-5,8-10,13,18,22,42H,6-7,11-12,14-17H2,1-3H3,(H,35,36)
InChIKeyPPOYJHZIEKQOFE-UHFFFAOYSA-N
XLogP2.02
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The IUPAC name of 10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749467) is 10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.
What is the SMILES notation for 10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The canonical SMILES for 10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is Cn1cc(-c2ccnc(-n3ncn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O.
What is the InChIKey of 10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is PPOYJHZIEKQOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O4/c1-32(2)11-19-9-26-31(44)41(34-18-39(26)27(19)12-32)29-24(15-42)23(4-5-33-29)20-8-25(30(43)37(3)13-20)35-28-10-21-14-38(22-16-45-17-22)6-7-40(21)36-28/h4-5,8-10,13,18,22,42H,6-7,11-12,14-17H2,1-3H3,(H,35,36).
What are the key properties of 10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 609.69 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[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]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 164749467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).