1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one

C27H29N5O2 — CID 118167366

IUPAC1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C27H29N5O2/c1-18(2)27(33)31-16-6-7-19(17-31)24-23-14-15-29-26(28)25(23)32(30-24)20-10-12-22(13-11-20)34-21-8-4-3-5-9-21/h3-5,8-15,18-19H,6-7,16-17H2,1-2H3,(H2,28,29)/t19-/m1/s1
InChIKeyMVRZGXNZKPEINC-LJQANCHMSA-N
MW455.56 g/mol
LogP5.16
Rot. Bonds5

About 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one

1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 118167366) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID118167366
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C27H29N5O2/c1-18(2)27(33)31-16-6-7-19(17-31)24-23-14-15-29-26(28)25(23)32(30-24)20-10-12-22(13-11-20)34-21-8-4-3-5-9-21/h3-5,8-15,18-19H,6-7,16-17H2,1-2H3,(H2,28,29)/t19-/m1/s1
InChIKeyMVRZGXNZKPEINC-LJQANCHMSA-N
XLogP5.16
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 118167366) is 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC[C@@H](c2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc23)C1.
What is the InChIKey of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is MVRZGXNZKPEINC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18(2)27(33)31-16-6-7-19(17-31)24-23-14-15-29-26(28)25(23)32(30-24)20-10-12-22(13-11-20)34-21-8-4-3-5-9-21/h3-5,8-15,18-19H,6-7,16-17H2,1-2H3,(H2,28,29)/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one?
1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 455.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118167366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).