4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

C27H38N6S — CID 24994989

IUPAC4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2nc(-c3c[nH]c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C27H38N6S/c1-31-9-7-20(8-10-31)27-30-25(18-34-27)24-17-29-26-23(24)15-21(16-28-26)19-3-5-22(6-4-19)33-13-11-32(2)12-14-33/h15-20,22H,3-14H2,1-2H3,(H,28,29)
InChIKeyULNPEBZRFLUNMQ-UHFFFAOYSA-N
MW478.71 g/mol
LogP4.77
Rot. Bonds4

About 4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 24994989) has the molecular formula C27H38N6S and a molecular weight of 478.71 g/mol. Its IUPAC name is 4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID24994989
Molecular FormulaC27H38N6S
Molecular Weight478.71 g/mol
Exact Mass478.29
IUPAC Name4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2nc(-c3c[nH]c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1
InChIInChI=1S/C27H38N6S/c1-31-9-7-20(8-10-31)27-30-25(18-34-27)24-17-29-26-23(24)15-21(16-28-26)19-3-5-22(6-4-19)33-13-11-32(2)12-14-33/h15-20,22H,3-14H2,1-2H3,(H,28,29)
InChIKeyULNPEBZRFLUNMQ-UHFFFAOYSA-N
XLogP4.77
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.71
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 24994989) is 4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CN1CCC(c2nc(-c3c[nH]c4ncc(C5CCC(N6CCN(C)CC6)CC5)cc34)cs2)CC1.
What is the InChIKey of 4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is ULNPEBZRFLUNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6S/c1-31-9-7-20(8-10-31)27-30-25(18-34-27)24-17-29-26-23(24)15-21(16-28-26)19-3-5-22(6-4-19)33-13-11-32(2)12-14-33/h15-20,22H,3-14H2,1-2H3,(H,28,29).
What are the key properties of 4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 478.71 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 24994989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).