2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

C29H33N7OS — CID 143463489

IUPAC2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC1=C=C=C(CN(C)c2ccc3nc(Nc4cc(CC(=O)N5CCN(C(C)C)CC5)ccn4)sc3n2)C=C1
InChIInChI=1S/C29H33N7OS/c1-20(2)35-13-15-36(16-14-35)27(37)18-23-11-12-30-25(17-23)32-29-31-24-9-10-26(33-28(24)38-29)34(4)19-22-7-5-21(3)6-8-22/h5,7,9-12,17,20H,13-16,18-19H2,1-4H3,(H,30,31,32)
InChIKeyWDBIQBGLMNJOGJ-UHFFFAOYSA-N
MW527.70 g/mol
LogP4.56
Rot. Bonds8

About 2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone

2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 143463489) has the molecular formula C29H33N7OS and a molecular weight of 527.70 g/mol. Its IUPAC name is 2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID143463489
Molecular FormulaC29H33N7OS
Molecular Weight527.70 g/mol
Exact Mass527.25
IUPAC Name2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC1=C=C=C(CN(C)c2ccc3nc(Nc4cc(CC(=O)N5CCN(C(C)C)CC5)ccn4)sc3n2)C=C1
InChIInChI=1S/C29H33N7OS/c1-20(2)35-13-15-36(16-14-35)27(37)18-23-11-12-30-25(17-23)32-29-31-24-9-10-26(33-28(24)38-29)34(4)19-22-7-5-21(3)6-8-22/h5,7,9-12,17,20H,13-16,18-19H2,1-4H3,(H,30,31,32)
InChIKeyWDBIQBGLMNJOGJ-UHFFFAOYSA-N
XLogP4.56
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 143463489) is 2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is CC1=C=C=C(CN(C)c2ccc3nc(Nc4cc(CC(=O)N5CCN(C(C)C)CC5)ccn4)sc3n2)C=C1.
What is the InChIKey of 2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is WDBIQBGLMNJOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7OS/c1-20(2)35-13-15-36(16-14-35)27(37)18-23-11-12-30-25(17-23)32-29-31-24-9-10-26(33-28(24)38-29)34(4)19-22-7-5-21(3)6-8-22/h5,7,9-12,17,20H,13-16,18-19H2,1-4H3,(H,30,31,32).
What are the key properties of 2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 527.70 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[methyl-[(4-methylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 143463489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).