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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Related Compounds

4-butyl-N-{2-[5-(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazol-4-yl]ethyl}piperazine-1-sulfonamide
CID 24825364
N-{2-[5-(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazol-4-yl]ethyl}-4-pentylpiperazine-1-sulfonamide
CID 24825365
6-(4-Methoxyphenyl)-N~4~-Octylpyrimidine-2,4-Diamine
CID 75815438
4-(111C)methoxy-6-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 168291294
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzenesulfonamide
CID 11502516
6-[5-(difluoromethyl)thiophen-2-yl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11567324
[6-(3-Methanesulfonyl-phenyl)-2-methoxy-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 11582363
6-[4-(dimethylamino)phenyl]-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11639470
(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16739905
(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16739921
(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-26-thia-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16750291
1-[5-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]-2-thienyl]ethanone
CID 53320268

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).