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

C29H29BrCl2N6O3S — CID 89252809

IUPACN-(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
SMILESCCN1CCN(C(=O)Cc2ccc(Nc3ncnc4c(C(=O)Nc5c(Cl)c(C)c(Br)c(OC)c5Cl)csc34)cc2)CC1
InChIInChI=1S/C29H29BrCl2N6O3S/c1-4-37-9-11-38(12-10-37)20(39)13-17-5-7-18(8-6-17)35-28-27-24(33-15-34-28)19(14-42-27)29(40)36-25-22(31)16(2)21(30)26(41-3)23(25)32/h5-8,14-15H,4,9-13H2,1-3H3,(H,36,40)(H,33,34,35)
InChIKeyTVUKMVOVPVWPCA-UHFFFAOYSA-N
MW692.47 g/mol
LogP6.78
Rot. Bonds8

About 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

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 (PubChem CID 89252809) has the molecular formula C29H29BrCl2N6O3S and a molecular weight of 692.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID89252809
Molecular FormulaC29H29BrCl2N6O3S
Molecular Weight692.47 g/mol
Exact Mass690.06
IUPAC NameN-(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
SMILESCCN1CCN(C(=O)Cc2ccc(Nc3ncnc4c(C(=O)Nc5c(Cl)c(C)c(Br)c(OC)c5Cl)csc34)cc2)CC1
InChIInChI=1S/C29H29BrCl2N6O3S/c1-4-37-9-11-38(12-10-37)20(39)13-17-5-7-18(8-6-17)35-28-27-24(33-15-34-28)19(14-42-27)29(40)36-25-22(31)16(2)21(30)26(41-3)23(25)32/h5-8,14-15H,4,9-13H2,1-3H3,(H,36,40)(H,33,34,35)
InChIKeyTVUKMVOVPVWPCA-UHFFFAOYSA-N
XLogP6.78
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.47
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252778
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252891
N-(4-bromo-2,6-dichloro-3,5-dimethoxyphenyl)-5-[N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-N'-methylcarbamimidoyl]-4-(methylideneamino)thiophene-3-carboxamide
CID 138546774
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-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252842
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-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 89256358
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 67327461
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252881
N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]-4-(methylamino)quinazoline-7-carboxamide
CID 166280693
N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 87358285
N-cyclopropyl-4-[(E)-2-[4-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]ethenyl]benzamide
CID 53358181

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(C(=O)Cc2ccc(Nc3ncnc4c(C(=O)Nc5c(Cl)c(C)c(Br)c(OC)c5Cl)csc34)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is TVUKMVOVPVWPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrCl2N6O3S/c1-4-37-9-11-38(12-10-37)20(39)13-17-5-7-18(8-6-17)35-28-27-24(33-15-34-28)19(14-42-27)29(40)36-25-22(31)16(2)21(30)26(41-3)23(25)32/h5-8,14-15H,4,9-13H2,1-3H3,(H,36,40)(H,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 692.47 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89252809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).