1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H25N7O2 — CID 134531674

IUPAC1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(C)cc4)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H25N7O2/c1-3-21(33)31-12-4-5-18(14-31)32-25-22(24(26)28-15-29-25)23(30-32)17-8-11-20(27-13-17)34-19-9-6-16(2)7-10-19/h3,6-11,13,15,18H,1,4-5,12,14H2,2H3,(H2,26,28,29)/t18-/m1/s1
InChIKeyVSQHKYVGRKTWQT-GOSISDBHSA-N
MW455.52 g/mol
LogP3.92
Rot. Bonds5

About 1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 134531674) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID134531674
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(C)cc4)nc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H25N7O2/c1-3-21(33)31-12-4-5-18(14-31)32-25-22(24(26)28-15-29-25)23(30-32)17-8-11-20(27-13-17)34-19-9-6-16(2)7-10-19/h3,6-11,13,15,18H,1,4-5,12,14H2,2H3,(H2,26,28,29)/t18-/m1/s1
InChIKeyVSQHKYVGRKTWQT-GOSISDBHSA-N
XLogP3.92
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.92
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-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 134531674) is 1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(C)cc4)nc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VSQHKYVGRKTWQT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-3-21(33)31-12-4-5-18(14-31)32-25-22(24(26)28-15-29-25)23(30-32)17-8-11-20(27-13-17)34-19-9-6-16(2)7-10-19/h3,6-11,13,15,18H,1,4-5,12,14H2,2H3,(H2,26,28,29)/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 455.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-[6-(4-methylphenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134531674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).