1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C77H86N18O6S — CID 158230516

IUPAC1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)c3cnccc32)C1.C=CC(=O)N1CCCC(n2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(C)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C27H25N5O2.C25H31N7O.C25H30N6O3S/c1-3-25(33)31-14-12-22(17-31)32-24-11-13-28-16-23(24)26(30-32)19-7-9-21(10-8-19)29-27(34)20-6-4-5-18(2)15-20;1-3-24(33)31-12-4-5-21(18-31)32-23-10-11-26-17-22(23)25(28-32)27-19-6-8-20(9-7-19)30-15-13-29(2)14-16-30;1-3-24(32)29-12-4-5-21(18-29)31-23-10-11-26-17-22(23)25(27-31)19-6-8-20(9-7-19)28-13-15-30(16-14-28)35(2,33)34/h3-11,13,15-16,22H,1,12,14,17H2,2H3,(H,29,34);3,6-11,17,21H,1,4-5,12-16,18H2,2H3,(H,27,28);3,6-11,17,21H,1,4-5,12-16,18H2,2H3/t22-;;/m1../s1
InChIKeyGEIBPJWXHNDKKK-GJICFQLNSA-N
MW1391.72 g/mol
LogP10.42
Rot. Bonds15

About 1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158230516) has the molecular formula C77H86N18O6S and a molecular weight of 1391.72 g/mol. Its IUPAC name is 1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID158230516
Molecular FormulaC77H86N18O6S
Molecular Weight1391.72 g/mol
Exact Mass1390.67
IUPAC Name1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)c3cnccc32)C1.C=CC(=O)N1CCCC(n2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(C)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C27H25N5O2.C25H31N7O.C25H30N6O3S/c1-3-25(33)31-14-12-22(17-31)32-24-11-13-28-16-23(24)26(30-32)19-7-9-21(10-8-19)29-27(34)20-6-4-5-18(2)15-20;1-3-24(33)31-12-4-5-21(18-31)32-23-10-11-26-17-22(23)25(28-32)27-19-6-8-20(9-7-19)30-15-13-29(2)14-16-30;1-3-24(32)29-12-4-5-21(18-29)31-23-10-11-26-17-22(23)25(27-31)19-6-8-20(9-7-19)28-13-15-30(16-14-28)35(2,33)34/h3-11,13,15-16,22H,1,12,14,17H2,2H3,(H,29,34);3,6-11,17,21H,1,4-5,12-16,18H2,2H3,(H,27,28);3,6-11,17,21H,1,4-5,12-16,18H2,2H3/t22-;;/m1../s1
InChIKeyGEIBPJWXHNDKKK-GJICFQLNSA-N
XLogP10.42
TPSA241.29 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.72
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3R)-3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465267
1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 139465261
1-[3-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 159295006
1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130248854
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130247406
ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 158391372
1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-methoxy-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 158955455
1-[3-[3-[4-(2-chloro-3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130247399
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-3-methylbenzamide
CID 112502797
N-[4-[4-amino-7-bromo-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]phenyl]benzamide
CID 146524190
4-[4-amino-7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-phenylbenzamide
CID 146524125
1-[(3R)-3-[3-(3-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[3-[4-(2-methoxy-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 159730835

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 158230516) is 1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)c3cnccc32)C1.C=CC(=O)N1CCCC(n2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(C)c4)cc3)c3cnccc32)C1.
What is the InChIKey of 1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GEIBPJWXHNDKKK-GJICFQLNSA-N. The full InChI is InChI=1S/C27H25N5O2.C25H31N7O.C25H30N6O3S/c1-3-25(33)31-14-12-22(17-31)32-24-11-13-28-16-23(24)26(30-32)19-7-9-21(10-8-19)29-27(34)20-6-4-5-18(2)15-20;1-3-24(33)31-12-4-5-21(18-31)32-23-10-11-26-17-22(23)25(28-32)27-19-6-8-20(9-7-19)30-15-13-29(2)14-16-30;1-3-24(32)29-12-4-5-21(18-29)31-23-10-11-26-17-22(23)25(27-31)19-6-8-20(9-7-19)28-13-15-30(16-14-28)35(2,33)34/h3-11,13,15-16,22H,1,12,14,17H2,2H3,(H,29,34);3,6-11,17,21H,1,4-5,12-16,18H2,2H3,(H,27,28);3,6-11,17,21H,1,4-5,12-16,18H2,2H3/t22-;;/m1../s1.
What are the key properties of 1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1391.72 g/mol, XLogP of 10.42, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one;3-methyl-N-[4-[1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]phenyl]benzamide;1-[3-[3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158230516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).