N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

C28H28N6OS — CID 164616907

IUPACN-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5ccc(C(C)(C)C)cc5)cc4)c3s2)cn1
InChIInChI=1S/C28H28N6OS/c1-28(2,3)20-7-11-21(12-8-20)32-25(35)13-18-5-9-22(10-6-18)33-27-26-23(29-17-30-27)14-24(36-26)19-15-31-34(4)16-19/h5-12,14-17H,13H2,1-4H3,(H,32,35)(H,29,30,33)
InChIKeyCPIBIRNZZWUXGT-UHFFFAOYSA-N
MW496.64 g/mol
LogP6.31
Rot. Bonds6

About N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 164616907) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID164616907
Molecular FormulaC28H28N6OS
Molecular Weight496.64 g/mol
Exact Mass496.20
IUPAC NameN-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5ccc(C(C)(C)C)cc5)cc4)c3s2)cn1
InChIInChI=1S/C28H28N6OS/c1-28(2,3)20-7-11-21(12-8-20)32-25(35)13-18-5-9-22(10-6-18)33-27-26-23(29-17-30-27)14-24(36-26)19-15-31-34(4)16-19/h5-12,14-17H,13H2,1-4H3,(H,32,35)(H,29,30,33)
InChIKeyCPIBIRNZZWUXGT-UHFFFAOYSA-N
XLogP6.31
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 164616907) is N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5ccc(C(C)(C)C)cc5)cc4)c3s2)cn1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is CPIBIRNZZWUXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-28(2,3)20-7-11-21(12-8-20)32-25(35)13-18-5-9-22(10-6-18)33-27-26-23(29-17-30-27)14-24(36-26)19-15-31-34(4)16-19/h5-12,14-17H,13H2,1-4H3,(H,32,35)(H,29,30,33).
What are the key properties of N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 496.64 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 164616907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).