2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine

C23H28N4O2S — CID 11718798

IUPAC2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3ccc(CN4CCCC4)s3)nc(OC)n2)cc1
InChIInChI=1S/C23H28N4O2S/c1-28-18-7-5-17(6-8-18)11-12-24-22-15-20(25-23(26-22)29-2)21-10-9-19(30-21)16-27-13-3-4-14-27/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,24,25,26)
InChIKeyHOOOPNKRMSQQGO-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.47
Rot. Bonds9

About 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine

2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine (PubChem CID 11718798) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine
PubChem CID11718798
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2cc(-c3ccc(CN4CCCC4)s3)nc(OC)n2)cc1
InChIInChI=1S/C23H28N4O2S/c1-28-18-7-5-17(6-8-18)11-12-24-22-15-20(25-23(26-22)29-2)21-10-9-19(30-21)16-27-13-3-4-14-27/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,24,25,26)
InChIKeyHOOOPNKRMSQQGO-UHFFFAOYSA-N
XLogP4.47
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine?
The IUPAC name of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine (CID 11718798) is 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine?
The canonical SMILES for 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine is COc1ccc(CCNc2cc(-c3ccc(CN4CCCC4)s3)nc(OC)n2)cc1.
What is the InChIKey of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine?
The InChIKey is HOOOPNKRMSQQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-28-18-7-5-17(6-8-18)11-12-24-22-15-20(25-23(26-22)29-2)21-10-9-19(30-21)16-27-13-3-4-14-27/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,24,25,26).
What are the key properties of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine?
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine has a molecular weight of 424.57 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 11718798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).