1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone

C27H40N6O5 — CID 118883876

IUPAC1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCNCC(O)COc1cc(OC)cc(-c2nc(NC3CCOC3)c(C)c(N3CCN(C(C)=O)[C@@H](C)C3)n2)c1
InChIInChI=1S/C27H40N6O5/c1-17-14-32(7-8-33(17)19(3)34)27-18(2)25(29-21-6-9-37-15-21)30-26(31-27)20-10-23(36-5)12-24(11-20)38-16-22(35)13-28-4/h10-12,17,21-22,28,35H,6-9,13-16H2,1-5H3,(H,29,30,31)/t17-,21?,22?/m0/s1
InChIKeyXOZQJPRSIRFQCN-YTXWROIDSA-N
MW528.65 g/mol
LogP1.68
Rot. Bonds10

About 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone

1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118883876) has the molecular formula C27H40N6O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID118883876
Molecular FormulaC27H40N6O5
Molecular Weight528.65 g/mol
Exact Mass528.31
IUPAC Name1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCNCC(O)COc1cc(OC)cc(-c2nc(NC3CCOC3)c(C)c(N3CCN(C(C)=O)[C@@H](C)C3)n2)c1
InChIInChI=1S/C27H40N6O5/c1-17-14-32(7-8-33(17)19(3)34)27-18(2)25(29-21-6-9-37-15-21)30-26(31-27)20-10-23(36-5)12-24(11-20)38-16-22(35)13-28-4/h10-12,17,21-22,28,35H,6-9,13-16H2,1-5H3,(H,29,30,31)/t17-,21?,22?/m0/s1
InChIKeyXOZQJPRSIRFQCN-YTXWROIDSA-N
XLogP1.68
TPSA121.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone (CID 118883876) is 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone is CNCC(O)COc1cc(OC)cc(-c2nc(NC3CCOC3)c(C)c(N3CCN(C(C)=O)[C@@H](C)C3)n2)c1.
What is the InChIKey of 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is XOZQJPRSIRFQCN-YTXWROIDSA-N. The full InChI is InChI=1S/C27H40N6O5/c1-17-14-32(7-8-33(17)19(3)34)27-18(2)25(29-21-6-9-37-15-21)30-26(31-27)20-10-23(36-5)12-24(11-20)38-16-22(35)13-28-4/h10-12,17,21-22,28,35H,6-9,13-16H2,1-5H3,(H,29,30,31)/t17-,21?,22?/m0/s1.
What are the key properties of 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 528.65 g/mol, XLogP of 1.68, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118883876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).