N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide

C30H32N6OS — CID 53358181

IUPACN-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide
SMILESCCN1CCN(c2ccc(Nc3ncnc4c(/C=C/c5ccc(C(=O)NC6CC6)cc5)csc34)cc2)CC1
InChIInChI=1S/C30H32N6OS/c1-2-35-15-17-36(18-16-35)26-13-11-24(12-14-26)33-29-28-27(31-20-32-29)23(19-38-28)8-5-21-3-6-22(7-4-21)30(37)34-25-9-10-25/h3-8,11-14,19-20,25H,2,9-10,15-18H2,1H3,(H,34,37)(H,31,32,33)/b8-5+
InChIKeyKNXAOLGXBFBWBW-VMPITWQZSA-N
MW524.69 g/mol
LogP5.64
Rot. Bonds8

About N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide

N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide (PubChem CID 53358181) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide
PubChem CID53358181
Molecular FormulaC30H32N6OS
Molecular Weight524.69 g/mol
Exact Mass524.24
IUPAC NameN-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide
SMILESCCN1CCN(c2ccc(Nc3ncnc4c(/C=C/c5ccc(C(=O)NC6CC6)cc5)csc34)cc2)CC1
InChIInChI=1S/C30H32N6OS/c1-2-35-15-17-36(18-16-35)26-13-11-24(12-14-26)33-29-28-27(31-20-32-29)23(19-38-28)8-5-21-3-6-22(7-4-21)30(37)34-25-9-10-25/h3-8,11-14,19-20,25H,2,9-10,15-18H2,1H3,(H,34,37)(H,31,32,33)/b8-5+
InChIKeyKNXAOLGXBFBWBW-VMPITWQZSA-N
XLogP5.64
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 67328636
N-cyclopropyl-4-methyl-3-[2-[4-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide
CID 67327363
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 67327461
4-[4-(4-ethylpiperazin-1-yl)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 53345320
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-pyridin-4-ylbenzamide
CID 71762286
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
N-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]benzamide
CID 172898892
4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 87357687
N-cyclopropyl-4-piperidin-1-ylbenzamide
CID 21368345
N-cyclopropyl-6-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109339234
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252809
N-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyridine-4-carboxamide
CID 109165227

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide (CID 53358181) is N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide is CCN1CCN(c2ccc(Nc3ncnc4c(/C=C/c5ccc(C(=O)NC6CC6)cc5)csc34)cc2)CC1.
What is the InChIKey of N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide?
The InChIKey is KNXAOLGXBFBWBW-VMPITWQZSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-2-35-15-17-36(18-16-35)26-13-11-24(12-14-26)33-29-28-27(31-20-32-29)23(19-38-28)8-5-21-3-6-22(7-4-21)30(37)34-25-9-10-25/h3-8,11-14,19-20,25H,2,9-10,15-18H2,1H3,(H,34,37)(H,31,32,33)/b8-5+.
What are the key properties of N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide?
N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide has a molecular weight of 524.69 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide is sourced from PubChem (CID 53358181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).