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N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide

C27H29N7OS — CID 122181804

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide
SMILESCCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
InChIInChI=1S/C27H29N7OS/c1-3-33-13-15-34(16-14-33)25-17-24(29-19(2)30-25)32-27-28-18-23(36-27)20-9-11-22(12-10-20)31-26(35)21-7-5-4-6-8-21/h4-12,17-18H,3,13-16H2,1-2H3,(H,31,35)(H,28,29,30,32)
InChIKeyBLHRYSFUVASEBI-UHFFFAOYSA-N
MW499.64 g/mol
LogP5.05
Rot. Bonds7

About N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide

N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide (PubChem CID 122181804) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide
PubChem CID122181804
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC NameN-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide
SMILESCCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
InChIInChI=1S/C27H29N7OS/c1-3-33-13-15-34(16-14-33)25-17-24(29-19(2)30-25)32-27-28-18-23(36-27)20-9-11-22(12-10-20)31-26(35)21-7-5-4-6-8-21/h4-12,17-18H,3,13-16H2,1-2H3,(H,31,35)(H,28,29,30,32)
InChIKeyBLHRYSFUVASEBI-UHFFFAOYSA-N
XLogP5.05
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide?
The IUPAC name of N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide (CID 122181804) is N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide.
What is the SMILES notation for N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide?
The canonical SMILES for N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide is CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1.
What is the InChIKey of N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide?
The InChIKey is BLHRYSFUVASEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-3-33-13-15-34(16-14-33)25-17-24(29-19(2)30-25)32-27-28-18-23(36-27)20-9-11-22(12-10-20)31-26(35)21-7-5-4-6-8-21/h4-12,17-18H,3,13-16H2,1-2H3,(H,31,35)(H,28,29,30,32).
What are the key properties of N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide?
N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide has a molecular weight of 499.64 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 122181804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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