1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C23H28N6O3 — CID 166634012

IUPAC1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H28N6O3/c1-4-19(30)28-8-5-15(6-9-28)7-10-29-23-20(22(24)25-14-26-23)21(27-29)16-11-17(31-2)13-18(12-16)32-3/h4,11-15H,1,5-10H2,2-3H3,(H2,24,25,26)
InChIKeyVAWLKEZXONATBG-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.91
Rot. Bonds7

About 1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166634012) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166634012
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H28N6O3/c1-4-19(30)28-8-5-15(6-9-28)7-10-29-23-20(22(24)25-14-26-23)21(27-29)16-11-17(31-2)13-18(12-16)32-3/h4,11-15H,1,5-10H2,2-3H3,(H2,24,25,26)
InChIKeyVAWLKEZXONATBG-UHFFFAOYSA-N
XLogP2.91
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 166634012) is 1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CCn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VAWLKEZXONATBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-4-19(30)28-8-5-15(6-9-28)7-10-29-23-20(22(24)25-14-26-23)21(27-29)16-11-17(31-2)13-18(12-16)32-3/h4,11-15H,1,5-10H2,2-3H3,(H2,24,25,26).
What are the key properties of 1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 436.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166634012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).