(2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one

C45H51ClN12O2 — CID 145424592

IUPAC(2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one
SMILESCc1cccnc1C1CC(=O)CC(c2nc3cc(-c4cnc([C@@H]5CC(=O)C[C@H](c6cn7c(N8CCN(C)CC8)cccc7n6)N5)c(Cl)c4)ccn3c2N2CCN(C)CC2)N1
InChIInChI=1S/C45H51ClN12O2/c1-28-6-5-10-47-42(28)35-23-32(60)25-37(50-35)44-45(56-18-14-54(3)15-19-56)57-11-9-29(21-40(57)52-44)30-20-33(46)43(48-26-30)36-24-31(59)22-34(49-36)38-27-58-39(51-38)7-4-8-41(58)55-16-12-53(2)13-17-55/h4-11,20-21,26-27,34-37,49-50H,12-19,22-25H2,1-3H3/t34-,35?,36+,37?/m1/s1
InChIKeyAJPOJQCMQLBWHJ-ORPAERGJSA-N
MW827.44 g/mol
LogP5.37
Rot. Bonds7

About (2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one

(2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one (PubChem CID 145424592) has the molecular formula C45H51ClN12O2 and a molecular weight of 827.44 g/mol. Its IUPAC name is (2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one.

Molecular Properties

Compound Name(2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one
PubChem CID145424592
Molecular FormulaC45H51ClN12O2
Molecular Weight827.44 g/mol
Exact Mass826.39
IUPAC Name(2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one
SMILESCc1cccnc1C1CC(=O)CC(c2nc3cc(-c4cnc([C@@H]5CC(=O)C[C@H](c6cn7c(N8CCN(C)CC8)cccc7n6)N5)c(Cl)c4)ccn3c2N2CCN(C)CC2)N1
InChIInChI=1S/C45H51ClN12O2/c1-28-6-5-10-47-42(28)35-23-32(60)25-37(50-35)44-45(56-18-14-54(3)15-19-56)57-11-9-29(21-40(57)52-44)30-20-33(46)43(48-26-30)36-24-31(59)22-34(49-36)38-27-58-39(51-38)7-4-8-41(58)55-16-12-53(2)13-17-55/h4-11,20-21,26-27,34-37,49-50H,12-19,22-25H2,1-3H3/t34-,35?,36+,37?/m1/s1
InChIKeyAJPOJQCMQLBWHJ-ORPAERGJSA-N
XLogP5.37
TPSA131.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.44
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one?
The IUPAC name of (2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one (CID 145424592) is (2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one.
What is the SMILES notation for (2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one?
The canonical SMILES for (2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one is Cc1cccnc1C1CC(=O)CC(c2nc3cc(-c4cnc([C@@H]5CC(=O)C[C@H](c6cn7c(N8CCN(C)CC8)cccc7n6)N5)c(Cl)c4)ccn3c2N2CCN(C)CC2)N1.
What is the InChIKey of (2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one?
The InChIKey is AJPOJQCMQLBWHJ-ORPAERGJSA-N. The full InChI is InChI=1S/C45H51ClN12O2/c1-28-6-5-10-47-42(28)35-23-32(60)25-37(50-35)44-45(56-18-14-54(3)15-19-56)57-11-9-29(21-40(57)52-44)30-20-33(46)43(48-26-30)36-24-31(59)22-34(49-36)38-27-58-39(51-38)7-4-8-41(58)55-16-12-53(2)13-17-55/h4-11,20-21,26-27,34-37,49-50H,12-19,22-25H2,1-3H3/t34-,35?,36+,37?/m1/s1.
What are the key properties of (2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one?
(2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one has a molecular weight of 827.44 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[3-chloro-5-[3-(4-methylpiperazin-1-yl)-2-[6-(3-methyl-2-pyridinyl)-4-oxopiperidin-2-yl]imidazo[1,2-a]pyridin-7-yl]-2-pyridinyl]-6-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-4-one is sourced from PubChem (CID 145424592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).