N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine

C28H31N7OS — CID 155320893

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3nc(N4N=CCC4c4ccccc4)c4sccc4n3)c(OC)c2)CC1
InChIInChI=1S/C28H31N7OS/c1-3-33-14-16-34(17-15-33)21-9-10-22(25(19-21)36-2)30-28-31-23-12-18-37-26(23)27(32-28)35-24(11-13-29-35)20-7-5-4-6-8-20/h4-10,12-13,18-19,24H,3,11,14-17H2,1-2H3,(H,30,31,32)
InChIKeyJIDKVPYYJRPITG-UHFFFAOYSA-N
MW513.67 g/mol
LogP5.52
Rot. Bonds7

About N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine

N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 155320893) has the molecular formula C28H31N7OS and a molecular weight of 513.67 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID155320893
Molecular FormulaC28H31N7OS
Molecular Weight513.67 g/mol
Exact Mass513.23
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3nc(N4N=CCC4c4ccccc4)c4sccc4n3)c(OC)c2)CC1
InChIInChI=1S/C28H31N7OS/c1-3-33-14-16-34(17-15-33)21-9-10-22(25(19-21)36-2)30-28-31-23-12-18-37-26(23)27(32-28)35-24(11-13-29-35)20-7-5-4-6-8-20/h4-10,12-13,18-19,24H,3,11,14-17H2,1-2H3,(H,30,31,32)
InChIKeyJIDKVPYYJRPITG-UHFFFAOYSA-N
XLogP5.52
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
CID 163204439
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721309
6-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
CID 155319692
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721124
2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721536
methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate
CID 134256318
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721264
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155756379
4-(4-ethylpiperazin-1-yl)-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]thieno[3,2-d]pyrimidine
CID 164613382
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306238
N-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 769569
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridin-2-amine
CID 175810607

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine (CID 155320893) is N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3nc(N4N=CCC4c4ccccc4)c4sccc4n3)c(OC)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is JIDKVPYYJRPITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7OS/c1-3-33-14-16-34(17-15-33)21-9-10-22(25(19-21)36-2)30-28-31-23-12-18-37-26(23)27(32-28)35-24(11-13-29-35)20-7-5-4-6-8-20/h4-10,12-13,18-19,24H,3,11,14-17H2,1-2H3,(H,30,31,32).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine?
N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 513.67 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 155320893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).