2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone

C24H32N8O4 — CID 42668172

IUPAC2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2nc(N3CCN(CC(=O)N4CCOCC4)CC3)nc3nn(C)c(N)c23)cc1OC
InChIInChI=1S/C24H32N8O4/c1-29-22(25)20-21(16-4-5-17(34-2)18(14-16)35-3)26-24(27-23(20)28-29)32-8-6-30(7-9-32)15-19(33)31-10-12-36-13-11-31/h4-5,14H,6-13,15,25H2,1-3H3
InChIKeyNQQAOWGZTMUONG-UHFFFAOYSA-N
MW496.57 g/mol
LogP0.61
Rot. Bonds6

About 2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 42668172) has the molecular formula C24H32N8O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID42668172
Molecular FormulaC24H32N8O4
Molecular Weight496.57 g/mol
Exact Mass496.25
IUPAC Name2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2nc(N3CCN(CC(=O)N4CCOCC4)CC3)nc3nn(C)c(N)c23)cc1OC
InChIInChI=1S/C24H32N8O4/c1-29-22(25)20-21(16-4-5-17(34-2)18(14-16)35-3)26-24(27-23(20)28-29)32-8-6-30(7-9-32)15-19(33)31-10-12-36-13-11-31/h4-5,14H,6-13,15,25H2,1-3H3
InChIKeyNQQAOWGZTMUONG-UHFFFAOYSA-N
XLogP0.61
TPSA124.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 42668172) is 2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone is COc1ccc(-c2nc(N3CCN(CC(=O)N4CCOCC4)CC3)nc3nn(C)c(N)c23)cc1OC.
What is the InChIKey of 2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is NQQAOWGZTMUONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O4/c1-29-22(25)20-21(16-4-5-17(34-2)18(14-16)35-3)26-24(27-23(20)28-29)32-8-6-30(7-9-32)15-19(33)31-10-12-36-13-11-31/h4-5,14H,6-13,15,25H2,1-3H3.
What are the key properties of 2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 496.57 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 42668172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).