2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide

C26H35FN8O4 — CID 142727239

IUPAC2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(N2C[C@H](CC(N)=O)C[C@H](CC(N)=O)C2)n1
InChIInChI=1S/C26H35FN8O4/c1-16(36)33-5-7-34(8-6-33)19-3-4-21(22(12-19)39-2)31-26-30-13-20(27)25(32-26)35-14-17(10-23(28)37)9-18(15-35)11-24(29)38/h3-4,12-13,17-18H,5-11,14-15H2,1-2H3,(H2,28,37)(H2,29,38)(H,30,31,32)/t17-,18+
InChIKeyKYZQJGHYMJFTHL-HDICACEKSA-N
MW542.62 g/mol
LogP1.23
Rot. Bonds9

About 2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide

2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide (PubChem CID 142727239) has the molecular formula C26H35FN8O4 and a molecular weight of 542.62 g/mol. Its IUPAC name is 2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide
PubChem CID142727239
Molecular FormulaC26H35FN8O4
Molecular Weight542.62 g/mol
Exact Mass542.28
IUPAC Name2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(N2C[C@H](CC(N)=O)C[C@H](CC(N)=O)C2)n1
InChIInChI=1S/C26H35FN8O4/c1-16(36)33-5-7-34(8-6-33)19-3-4-21(22(12-19)39-2)31-26-30-13-20(27)25(32-26)35-14-17(10-23(28)37)9-18(15-35)11-24(29)38/h3-4,12-13,17-18H,5-11,14-15H2,1-2H3,(H2,28,37)(H2,29,38)(H,30,31,32)/t17-,18+
InChIKeyKYZQJGHYMJFTHL-HDICACEKSA-N
XLogP1.23
TPSA160.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide (CID 142727239) is 2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(N2C[C@H](CC(N)=O)C[C@H](CC(N)=O)C2)n1.
What is the InChIKey of 2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide?
The InChIKey is KYZQJGHYMJFTHL-HDICACEKSA-N. The full InChI is InChI=1S/C26H35FN8O4/c1-16(36)33-5-7-34(8-6-33)19-3-4-21(22(12-19)39-2)31-26-30-13-20(27)25(32-26)35-14-17(10-23(28)37)9-18(15-35)11-24(29)38/h3-4,12-13,17-18H,5-11,14-15H2,1-2H3,(H2,28,37)(H2,29,38)(H,30,31,32)/t17-,18+.
What are the key properties of 2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide?
2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide has a molecular weight of 542.62 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-(2-amino-2-oxoethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 142727239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).