3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one

C24H35N7O3 — CID 163977396

IUPAC3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCc2nc(N3CCOCC3)c(N)c(N3CCN(C(=O)CCN)CC3)n2)cc1
InChIInChI=1S/C24H35N7O3/c1-33-19-5-2-18(3-6-19)4-7-20-27-23(22(26)24(28-20)31-14-16-34-17-15-31)30-12-10-29(11-13-30)21(32)8-9-25/h2-3,5-6H,4,7-17,25-26H2,1H3
InChIKeySVJIGJJCCAQQCZ-UHFFFAOYSA-N
MW469.59 g/mol
LogP0.69
Rot. Bonds8

About 3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one

3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 163977396) has the molecular formula C24H35N7O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID163977396
Molecular FormulaC24H35N7O3
Molecular Weight469.59 g/mol
Exact Mass469.28
IUPAC Name3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCc2nc(N3CCOCC3)c(N)c(N3CCN(C(=O)CCN)CC3)n2)cc1
InChIInChI=1S/C24H35N7O3/c1-33-19-5-2-18(3-6-19)4-7-20-27-23(22(26)24(28-20)31-14-16-34-17-15-31)30-12-10-29(11-13-30)21(32)8-9-25/h2-3,5-6H,4,7-17,25-26H2,1H3
InChIKeySVJIGJJCCAQQCZ-UHFFFAOYSA-N
XLogP0.69
TPSA123.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
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CID 110297855
3-(4-methoxyphenyl)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 110419085
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110688472
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-yl-4-pyridinyl)propan-1-one
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1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
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CID 109024278
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1-benzyl-3-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]quinoxalin-2-one
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3-amino-1-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]propan-1-one
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5-(4-methoxyphenyl)-N-(2-morpholin-4-ylphenyl)pentanamide
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 163977396) is 3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one is COc1ccc(CCc2nc(N3CCOCC3)c(N)c(N3CCN(C(=O)CCN)CC3)n2)cc1.
What is the InChIKey of 3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is SVJIGJJCCAQQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O3/c1-33-19-5-2-18(3-6-19)4-7-20-27-23(22(26)24(28-20)31-14-16-34-17-15-31)30-12-10-29(11-13-30)21(32)8-9-25/h2-3,5-6H,4,7-17,25-26H2,1H3.
What are the key properties of 3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 469.59 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[5-amino-2-[2-(4-methoxyphenyl)ethyl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 163977396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).