2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine

C25H26N4S — CID 117084596

IUPAC2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine
SMILESCc1cc(NC2CCN(Cc3ccccc3)CC2)nc(-c2csc3ccccc23)n1
InChIInChI=1S/C25H26N4S/c1-18-15-24(28-25(26-18)22-17-30-23-10-6-5-9-21(22)23)27-20-11-13-29(14-12-20)16-19-7-3-2-4-8-19/h2-10,15,17,20H,11-14,16H2,1H3,(H,26,27,28)
InChIKeyPEYDHUNTDPRCKH-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.74
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine

2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine (PubChem CID 117084596) has the molecular formula C25H26N4S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine
PubChem CID117084596
Molecular FormulaC25H26N4S
Molecular Weight414.58 g/mol
Exact Mass414.19
IUPAC Name2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine
SMILESCc1cc(NC2CCN(Cc3ccccc3)CC2)nc(-c2csc3ccccc23)n1
InChIInChI=1S/C25H26N4S/c1-18-15-24(28-25(26-18)22-17-30-23-10-6-5-9-21(22)23)27-20-11-13-29(14-12-20)16-19-7-3-2-4-8-19/h2-10,15,17,20H,11-14,16H2,1H3,(H,26,27,28)
InChIKeyPEYDHUNTDPRCKH-UHFFFAOYSA-N
XLogP5.74
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)pyrimidin-4-amine
CID 117091888
2-N,4-N-bis(1-benzylpiperidin-4-yl)-6-methylpyrimidine-2,4-diamine
CID 117084915
4-N-(1-benzylpiperidin-4-yl)-6-methyl-2-N-(2-methylpyrazol-3-yl)pyrimidine-2,4-diamine
CID 117081921
1-(1-benzothiophen-3-yl)-3-(1-benzylpiperidin-4-yl)urea
CID 2813504
2-[(1-benzylpiperidin-4-yl)amino]-4-methyl-1H-pyrimidin-6-one
CID 135719651
2-N-(1-benzylpiperidin-4-yl)-6-methyl-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 117084092
2-N,4-N-bis(1-benzylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 117081882
4-N-(1-benzylpyrrolidin-3-yl)-2-methylpyrimidine-4,6-diamine
CID 130559123
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
4-N-(1-benzylpiperidin-4-yl)-6-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4,6-triamine
CID 117087606
6-N-(1-benzylpiperidin-4-yl)-2-N-ethyl-3,5-difluoropyridine-2,6-diamine
CID 114074043
N-(1-benzylpiperidin-4-yl)-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine
CID 113400801

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine (CID 117084596) is 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine is Cc1cc(NC2CCN(Cc3ccccc3)CC2)nc(-c2csc3ccccc23)n1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine?
The InChIKey is PEYDHUNTDPRCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4S/c1-18-15-24(28-25(26-18)22-17-30-23-10-6-5-9-21(22)23)27-20-11-13-29(14-12-20)16-19-7-3-2-4-8-19/h2-10,15,17,20H,11-14,16H2,1H3,(H,26,27,28).
What are the key properties of 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine?
2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine has a molecular weight of 414.58 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-(1-benzylpiperidin-4-yl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 117084596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).