2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C24H31ClN6O3 — CID 68758828

IUPAC2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ccnc3[nH]nc(OCCO)c23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN6O3/c1-16(2)27-15-19(17-3-5-18(25)6-4-17)24(33)31-11-9-30(10-12-31)20-7-8-26-22-21(20)23(29-28-22)34-14-13-32/h3-8,16,19,27,32H,9-15H2,1-2H3,(H,26,28,29)
InChIKeyHUYJXXMOMIZURM-UHFFFAOYSA-N
MW487.00 g/mol
LogP2.41
Rot. Bonds9

About 2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 68758828) has the molecular formula C24H31ClN6O3 and a molecular weight of 487.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID68758828
Molecular FormulaC24H31ClN6O3
Molecular Weight487.00 g/mol
Exact Mass486.21
IUPAC Name2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ccnc3[nH]nc(OCCO)c23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN6O3/c1-16(2)27-15-19(17-3-5-18(25)6-4-17)24(33)31-11-9-30(10-12-31)20-7-8-26-22-21(20)23(29-28-22)34-14-13-32/h3-8,16,19,27,32H,9-15H2,1-2H3,(H,26,28,29)
InChIKeyHUYJXXMOMIZURM-UHFFFAOYSA-N
XLogP2.41
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 68758828) is 2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NCC(C(=O)N1CCN(c2ccnc3[nH]nc(OCCO)c23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is HUYJXXMOMIZURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O3/c1-16(2)27-15-19(17-3-5-18(25)6-4-17)24(33)31-11-9-30(10-12-31)20-7-8-26-22-21(20)23(29-28-22)34-14-13-32/h3-8,16,19,27,32H,9-15H2,1-2H3,(H,26,28,29).
What are the key properties of 2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 487.00 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[3-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 68758828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).