1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one

C14H17FN6O — CID 126677465

IUPAC1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)C[C@@H](n2nc(C)c3c(N)ncnc32)C1
InChIInChI=1S/C14H17FN6O/c1-3-11(22)20-5-9(15)4-10(6-20)21-14-12(8(2)19-21)13(16)17-7-18-14/h3,7,9-10H,1,4-6H2,2H3,(H2,16,17,18)/t9?,10-/m1/s1
InChIKeyDRTGYFDGFONNHB-QVDQXJPCSA-N
MW304.33 g/mol
LogP1.01
Rot. Bonds2

About 1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 126677465) has the molecular formula C14H17FN6O and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one
PubChem CID126677465
Molecular FormulaC14H17FN6O
Molecular Weight304.33 g/mol
Exact Mass304.14
IUPAC Name1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(F)C[C@@H](n2nc(C)c3c(N)ncnc32)C1
InChIInChI=1S/C14H17FN6O/c1-3-11(22)20-5-9(15)4-10(6-20)21-14-12(8(2)19-21)13(16)17-7-18-14/h3,7,9-10H,1,4-6H2,2H3,(H2,16,17,18)/t9?,10-/m1/s1
InChIKeyDRTGYFDGFONNHB-QVDQXJPCSA-N
XLogP1.01
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 137349495
1-[3-(4-Amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 118494221
(R)-1-(3-(4-amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
CID 118692362
1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 137655678
1-[(3R)-3-[4-amino-3-(3-cyclopentylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137638445
1-[(3R)-3-[4-amino-3-(2-cyclopentylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137645107
1-[(3R)-3-(4-amino-3-cyclopropylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 137662310
N-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 70707695
N-[1-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 70720768
N-[(3S)-1-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-pyrrolidinyl]acetamide
CID 70772230
1-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 177374568
1-[5-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 177374570

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one (CID 126677465) is 1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(F)C[C@@H](n2nc(C)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one?
The InChIKey is DRTGYFDGFONNHB-QVDQXJPCSA-N. The full InChI is InChI=1S/C14H17FN6O/c1-3-11(22)20-5-9(15)4-10(6-20)21-14-12(8(2)19-21)13(16)17-7-18-14/h3,7,9-10H,1,4-6H2,2H3,(H2,16,17,18)/t9?,10-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 304.33 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)-5-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126677465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).