1-[(3R)-3-[4-amino-3-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C24H23FN6O2S — CID 130342653

IUPAC1-[(3R)-3-[4-amino-3-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3csc(COc4ccccc4F)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H23FN6O2S/c1-2-20(32)30-9-5-6-16(11-30)31-24-21(23(26)27-14-28-24)22(29-31)15-10-17(34-13-15)12-33-19-8-4-3-7-18(19)25/h2-4,7-8,10,13-14,16H,1,5-6,9,11-12H2,(H2,26,27,28)/t16-/m1/s1
InChIKeyOKWDSMWAJZTAGF-MRXNPFEDSA-N
MW478.55 g/mol
LogP4.20
Rot. Bonds6

About 1-[(3R)-3-[4-amino-3-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130342653) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID130342653
Molecular FormulaC24H23FN6O2S
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC Name1-[(3R)-3-[4-amino-3-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3csc(COc4ccccc4F)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H23FN6O2S/c1-2-20(32)30-9-5-6-16(11-30)31-24-21(23(26)27-14-28-24)22(29-31)15-10-17(34-13-15)12-33-19-8-4-3-7-18(19)25/h2-4,7-8,10,13-14,16H,1,5-6,9,11-12H2,(H2,26,27,28)/t16-/m1/s1
InChIKeyOKWDSMWAJZTAGF-MRXNPFEDSA-N
XLogP4.20
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.20
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-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]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-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130342653) is 1-[(3R)-3-[4-amino-3-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]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-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]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-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3csc(COc4ccccc4F)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OKWDSMWAJZTAGF-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-2-20(32)30-9-5-6-16(11-30)31-24-21(23(26)27-14-28-24)22(29-31)15-10-17(34-13-15)12-33-19-8-4-3-7-18(19)25/h2-4,7-8,10,13-14,16H,1,5-6,9,11-12H2,(H2,26,27,28)/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[4-amino-3-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 478.55 g/mol, XLogP of 4.20, 6 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-[5-[(2-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130342653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).