10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

C31H35N7O4S — CID 139381195

IUPAC10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCN1Cc2cc(NC3=CC(c4ccnc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)=CN(C)C3O)nn2CC1=O
InChIInChI=1S/C31H35N7O4S/c1-31(2)11-21-20-6-8-37(30(42)27(20)43-24(21)12-31)28-22(16-39)19(5-7-32-28)17-9-23(29(41)36(4)13-17)33-25-10-18-14-35(3)26(40)15-38(18)34-25/h5,7,9-10,13,29,39,41H,6,8,11-12,14-16H2,1-4H3,(H,33,34)
InChIKeyUVQZSLNFOAVMHZ-UHFFFAOYSA-N
MW601.73 g/mol
LogP2.73
Rot. Bonds5

About 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (PubChem CID 139381195) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.

Molecular Properties

Compound Name10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
PubChem CID139381195
Molecular FormulaC31H35N7O4S
Molecular Weight601.73 g/mol
Exact Mass601.25
IUPAC Name10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCN1Cc2cc(NC3=CC(c4ccnc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)=CN(C)C3O)nn2CC1=O
InChIInChI=1S/C31H35N7O4S/c1-31(2)11-21-20-6-8-37(30(42)27(20)43-24(21)12-31)28-22(16-39)19(5-7-32-28)17-9-23(29(41)36(4)13-17)33-25-10-18-14-35(3)26(40)15-38(18)34-25/h5,7,9-10,13,29,39,41H,6,8,11-12,14-16H2,1-4H3,(H,33,34)
InChIKeyUVQZSLNFOAVMHZ-UHFFFAOYSA-N
XLogP2.73
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The IUPAC name of 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (CID 139381195) is 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.
What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The canonical SMILES for 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is CN1Cc2cc(NC3=CC(c4ccnc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)=CN(C)C3O)nn2CC1=O.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The InChIKey is UVQZSLNFOAVMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-31(2)11-21-20-6-8-37(30(42)27(20)43-24(21)12-31)28-22(16-39)19(5-7-32-28)17-9-23(29(41)36(4)13-17)33-25-10-18-14-35(3)26(40)15-38(18)34-25/h5,7,9-10,13,29,39,41H,6,8,11-12,14-16H2,1-4H3,(H,33,34).
What are the key properties of 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one has a molecular weight of 601.73 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is sourced from PubChem (CID 139381195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).