4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine

C23H28N8S — CID 24877368

IUPAC4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine
SMILESCCN(CC)CCNc1nccc(Nc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)n1
InChIInChI=1S/C23H28N8S/c1-4-31(5-2)13-12-27-23-26-11-9-20(30-23)28-16-6-7-19-17(14-16)15(3)21(32-19)18-8-10-25-22(24)29-18/h6-11,14H,4-5,12-13H2,1-3H3,(H2,24,25,29)(H2,26,27,28,30)
InChIKeyNMIVAFYPVATSNH-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.54
Rot. Bonds9

About 4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine

4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine (PubChem CID 24877368) has the molecular formula C23H28N8S and a molecular weight of 448.60 g/mol. Its IUPAC name is 4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine
PubChem CID24877368
Molecular FormulaC23H28N8S
Molecular Weight448.60 g/mol
Exact Mass448.22
IUPAC Name4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine
SMILESCCN(CC)CCNc1nccc(Nc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)n1
InChIInChI=1S/C23H28N8S/c1-4-31(5-2)13-12-27-23-26-11-9-20(30-23)28-16-6-7-19-17(14-16)15(3)21(32-19)18-8-10-25-22(24)29-18/h6-11,14H,4-5,12-13H2,1-3H3,(H2,24,25,29)(H2,26,27,28,30)
InChIKeyNMIVAFYPVATSNH-UHFFFAOYSA-N
XLogP4.54
TPSA104.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[5-(1-aminoethyl)-3-methyl-1-benzothiophen-2-yl]pyrimidin-2-amine
CID 46889388
2-N-(4-chlorophenyl)-4-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine
CID 91441465
4-[[3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]amino]phenyl]carbamoyl]benzoic acid
CID 24877138
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 112887204
[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-phenylmethanone
CID 24877598
4-N-(1-benzothiophen-5-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 80847556
4-N-(4-chlorophenyl)-2-N-[2-(diethylamino)ethyl]-6-methylpyrimidine-2,4-diamine
CID 158895162
4-N-(4-amino-3-methylphenyl)pyrimidine-2,4-diamine
CID 143557696
4-N-[2-(dimethylamino)ethyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 23653412
2-N-ethyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 80761602
N-[6-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]pyrazin-2-yl]-N',N'-diethylethane-1,2-diamine
CID 90656761
3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid
CID 24877597

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine (CID 24877368) is 4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine is CCN(CC)CCNc1nccc(Nc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)n1.
What is the InChIKey of 4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine?
The InChIKey is NMIVAFYPVATSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8S/c1-4-31(5-2)13-12-27-23-26-11-9-20(30-23)28-16-6-7-19-17(14-16)15(3)21(32-19)18-8-10-25-22(24)29-18/h6-11,14H,4-5,12-13H2,1-3H3,(H2,24,25,29)(H2,26,27,28,30).
What are the key properties of 4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine?
4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine has a molecular weight of 448.60 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]-2-N-[2-(diethylamino)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 24877368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).