2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine

C54H62ClI3N18S2 — CID 153396603

IUPAC2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(C)c1cc2c(NCCc3cccs3)nc(N3CCN(I)C(c4ccc(CCNc5nc(N6CCN(I)C(C7CCCC(Nc8nc(N9CCN(I)CC9)nc9cnc(Cl)cc89)C7)C6)nc6cnccc56)s4)C3)nc2cn1
InChIInChI=1S/C54H62ClI3N18S2/c1-33(2)41-26-39-43(29-62-41)67-54(69-50(39)61-14-10-36-7-4-24-77-36)73-19-23-76(58)46(32-73)47-9-8-37(78-47)11-15-60-49-38-12-13-59-28-42(38)65-53(68-49)72-18-22-75(57)45(31-72)34-5-3-6-35(25-34)64-51-40-27-48(55)63-30-44(40)66-52(70-51)71-16-20-74(56)21-17-71/h4,7-9,12-13,24,26-30,33-35,45-46H,3,5-6,10-11,14-23,25,31-32H2,1-2H3,(H,60,65,68)(H,61,67,69)(H,64,66,70)
InChIKeyPPGCIQNKNDDFCJ-UHFFFAOYSA-N
MW1443.51 g/mol
LogP11.11
Rot. Bonds16

About 2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine

2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 153396603) has the molecular formula C54H62ClI3N18S2 and a molecular weight of 1443.51 g/mol. Its IUPAC name is 2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID153396603
Molecular FormulaC54H62ClI3N18S2
Molecular Weight1443.51 g/mol
Exact Mass1442.17
IUPAC Name2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(C)c1cc2c(NCCc3cccs3)nc(N3CCN(I)C(c4ccc(CCNc5nc(N6CCN(I)C(C7CCCC(Nc8nc(N9CCN(I)CC9)nc9cnc(Cl)cc89)C7)C6)nc6cnccc56)s4)C3)nc2cn1
InChIInChI=1S/C54H62ClI3N18S2/c1-33(2)41-26-39-43(29-62-41)67-54(69-50(39)61-14-10-36-7-4-24-77-36)73-19-23-76(58)46(32-73)47-9-8-37(78-47)11-15-60-49-38-12-13-59-28-42(38)65-53(68-49)72-18-22-75(57)45(31-72)34-5-3-6-35(25-34)64-51-40-27-48(55)63-30-44(40)66-52(70-51)71-16-20-74(56)21-17-71/h4,7-9,12-13,24,26-30,33-35,45-46H,3,5-6,10-11,14-23,25,31-32H2,1-2H3,(H,60,65,68)(H,61,67,69)(H,64,66,70)
InChIKeyPPGCIQNKNDDFCJ-UHFFFAOYSA-N
XLogP11.11
TPSA171.54 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.51
LogP ≤ 511.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 146212989
N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155514474
N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155514954
N-(7-chloroquinolin-4-yl)-N'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155516493
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155517446
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155528050
N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155544378
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155545154
N-(7-chloroquinolin-4-yl)-N'-[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155554235
N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155558173
7-chloro-N-[2-[5-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl]quinolin-4-amine
CID 171356472
N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 155812173

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine (CID 153396603) is 2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine is CC(C)c1cc2c(NCCc3cccs3)nc(N3CCN(I)C(c4ccc(CCNc5nc(N6CCN(I)C(C7CCCC(Nc8nc(N9CCN(I)CC9)nc9cnc(Cl)cc89)C7)C6)nc6cnccc56)s4)C3)nc2cn1.
What is the InChIKey of 2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is PPGCIQNKNDDFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62ClI3N18S2/c1-33(2)41-26-39-43(29-62-41)67-54(69-50(39)61-14-10-36-7-4-24-77-36)73-19-23-76(58)46(32-73)47-9-8-37(78-47)11-15-60-49-38-12-13-59-28-42(38)65-53(68-49)72-18-22-75(57)45(31-72)34-5-3-6-35(25-34)64-51-40-27-48(55)63-30-44(40)66-52(70-51)71-16-20-74(56)21-17-71/h4,7-9,12-13,24,26-30,33-35,45-46H,3,5-6,10-11,14-23,25,31-32H2,1-2H3,(H,60,65,68)(H,61,67,69)(H,64,66,70).
What are the key properties of 2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 1443.51 g/mol, XLogP of 11.11, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[2-[[2-[3-[3-[[6-chloro-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-iodopiperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]thiophen-2-yl]-4-iodopiperazin-1-yl]-6-propan-2-yl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 153396603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).