2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone

C41H46Cl2N12O4 — CID 157320680

IUPAC2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESC=C(C)Nc1ccc2cnn(CC(=O)N3CCN(c4ccc(Cl)c(OC)c4)CC3)c2n1.COc1cc(N2CCN(C(=O)Cn3ncc4ccc(N)nc43)CC2)ccc1Cl
InChIInChI=1S/C22H25ClN6O2.C19H21ClN6O2/c1-15(2)25-20-7-4-16-13-24-29(22(16)26-20)14-21(30)28-10-8-27(9-11-28)17-5-6-18(23)19(12-17)31-3;1-28-16-10-14(3-4-15(16)20)24-6-8-25(9-7-24)18(27)12-26-19-13(11-22-26)2-5-17(21)23-19/h4-7,12-13H,1,8-11,14H2,2-3H3,(H,25,26);2-5,10-11H,6-9,12H2,1H3,(H2,21,23)
InChIKeyBECXYZJJYXECAR-UHFFFAOYSA-N
MW841.81 g/mol
LogP5.41
Rot. Bonds10

About 2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone

2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 157320680) has the molecular formula C41H46Cl2N12O4 and a molecular weight of 841.81 g/mol. Its IUPAC name is 2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID157320680
Molecular FormulaC41H46Cl2N12O4
Molecular Weight841.81 g/mol
Exact Mass840.31
IUPAC Name2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESC=C(C)Nc1ccc2cnn(CC(=O)N3CCN(c4ccc(Cl)c(OC)c4)CC3)c2n1.COc1cc(N2CCN(C(=O)Cn3ncc4ccc(N)nc43)CC2)ccc1Cl
InChIInChI=1S/C22H25ClN6O2.C19H21ClN6O2/c1-15(2)25-20-7-4-16-13-24-29(22(16)26-20)14-21(30)28-10-8-27(9-11-28)17-5-6-18(23)19(12-17)31-3;1-28-16-10-14(3-4-15(16)20)24-6-8-25(9-7-24)18(27)12-26-19-13(11-22-26)2-5-17(21)23-19/h4-7,12-13H,1,8-11,14H2,2-3H3,(H,25,26);2-5,10-11H,6-9,12H2,1H3,(H2,21,23)
InChIKeyBECXYZJJYXECAR-UHFFFAOYSA-N
XLogP5.41
TPSA165.03 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.81
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 157320680) is 2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone is C=C(C)Nc1ccc2cnn(CC(=O)N3CCN(c4ccc(Cl)c(OC)c4)CC3)c2n1.COc1cc(N2CCN(C(=O)Cn3ncc4ccc(N)nc43)CC2)ccc1Cl.
What is the InChIKey of 2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is BECXYZJJYXECAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2.C19H21ClN6O2/c1-15(2)25-20-7-4-16-13-24-29(22(16)26-20)14-21(30)28-10-8-27(9-11-28)17-5-6-18(23)19(12-17)31-3;1-28-16-10-14(3-4-15(16)20)24-6-8-25(9-7-24)18(27)12-26-19-13(11-22-26)2-5-17(21)23-19/h4-7,12-13H,1,8-11,14H2,2-3H3,(H,25,26);2-5,10-11H,6-9,12H2,1H3,(H2,21,23).
What are the key properties of 2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 841.81 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopyrazolo[5,4-b]pyridin-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[6-(prop-1-en-2-ylamino)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 157320680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).