N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine

C34H40N8S — CID 127024682

IUPACN-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCN(C)C)CC4)nc3)c2)cc(-c2ccc3scc(C)c3c2)n1
InChIInChI=1S/C34H40N8S/c1-23-22-43-32-10-9-28(18-30(23)32)31-19-33(39-25(3)38-31)37-24(2)26-7-6-8-27(17-26)29-20-35-34(36-21-29)42-15-13-41(14-16-42)12-11-40(4)5/h6-10,17-22,24H,11-16H2,1-5H3,(H,37,38,39)/t24-/m0/s1
InChIKeyKCFFECHLRNRECF-DEOSSOPVSA-N
MW592.82 g/mol
LogP6.29
Rot. Bonds9

About N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine

N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine (PubChem CID 127024682) has the molecular formula C34H40N8S and a molecular weight of 592.82 g/mol. Its IUPAC name is N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine
PubChem CID127024682
Molecular FormulaC34H40N8S
Molecular Weight592.82 g/mol
Exact Mass592.31
IUPAC NameN-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCN(C)C)CC4)nc3)c2)cc(-c2ccc3scc(C)c3c2)n1
InChIInChI=1S/C34H40N8S/c1-23-22-43-32-10-9-28(18-30(23)32)31-19-33(39-25(3)38-31)37-24(2)26-7-6-8-27(17-26)29-20-35-34(36-21-29)42-15-13-41(14-16-42)12-11-40(4)5/h6-10,17-22,24H,11-16H2,1-5H3,(H,37,38,39)/t24-/m0/s1
InChIKeyKCFFECHLRNRECF-DEOSSOPVSA-N
XLogP6.29
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine (CID 127024682) is N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCN(C)C)CC4)nc3)c2)cc(-c2ccc3scc(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine?
The InChIKey is KCFFECHLRNRECF-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H40N8S/c1-23-22-43-32-10-9-28(18-30(23)32)31-19-33(39-25(3)38-31)37-24(2)26-7-6-8-27(17-26)29-20-35-34(36-21-29)42-15-13-41(14-16-42)12-11-40(4)5/h6-10,17-22,24H,11-16H2,1-5H3,(H,37,38,39)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine has a molecular weight of 592.82 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzothiophen-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127024682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).