N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine

C29H31N5O2 — CID 123405276

IUPACN-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
SMILESCCc1coc2ccc(-c3cc(NC(C)c4cccc(OCc5cc(C)nn5C)c4)nc(C)n3)cc12
InChIInChI=1S/C29H31N5O2/c1-6-21-16-36-28-11-10-23(14-26(21)28)27-15-29(32-20(4)31-27)30-19(3)22-8-7-9-25(13-22)35-17-24-12-18(2)33-34(24)5/h7-16,19H,6,17H2,1-5H3,(H,30,31,32)
InChIKeyPLYAJHSSBPAPHG-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.55
Rot. Bonds8

About N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine

N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine (PubChem CID 123405276) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
PubChem CID123405276
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC NameN-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
SMILESCCc1coc2ccc(-c3cc(NC(C)c4cccc(OCc5cc(C)nn5C)c4)nc(C)n3)cc12
InChIInChI=1S/C29H31N5O2/c1-6-21-16-36-28-11-10-23(14-26(21)28)27-15-29(32-20(4)31-27)30-19(3)22-8-7-9-25(13-22)35-17-24-12-18(2)33-34(24)5/h7-16,19H,6,17H2,1-5H3,(H,30,31,32)
InChIKeyPLYAJHSSBPAPHG-UHFFFAOYSA-N
XLogP6.55
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl)-2-(2-((dimethylamino)methyl)-4-methylphenoxy)acetamide
CID 44448052
4-(Furan-2-yl)-1-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 9818556
4-(Furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 9901099
4-(Furan-2-yl)-1-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 9944894
2-Furan-2-yl-7-(4-methoxy-phenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine
CID 10125605
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10193594
2-(furan-2-yl)-N7-(4-methoxyphenethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
CID 20770658
3-{4-[(Furan-2-ylmethyl)-amino]-3-methoxy-phenyl}-1-[4-(4-methyl-piperazin-1-yl)-cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 20817018
4-(Furan-2-yl)-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015494
1-(3-Aminobenzyl)-4-(2-furyl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine
CID 22015499
1-[(2-Aminophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015508
4-(2-Furyl)-N-(2-hydroxyethyl)-1-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine
CID 22015525

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine (CID 123405276) is N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine is CCc1coc2ccc(-c3cc(NC(C)c4cccc(OCc5cc(C)nn5C)c4)nc(C)n3)cc12.
What is the InChIKey of N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The InChIKey is PLYAJHSSBPAPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-6-21-16-36-28-11-10-23(14-26(21)28)27-15-29(32-20(4)31-27)30-19(3)22-8-7-9-25(13-22)35-17-24-12-18(2)33-34(24)5/h7-16,19H,6,17H2,1-5H3,(H,30,31,32).
What are the key properties of N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine has a molecular weight of 481.60 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123405276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).