7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C22H27FN8O2 — CID 53303162

IUPAC7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)c(N)n(CC)c4n3)c(F)c2)CC1
InChIInChI=1S/C22H27FN8O2/c1-3-29-7-9-30(10-8-29)13-5-6-16(15(23)11-13)27-22-26-12-14-18(32)17(20(25)33)19(24)31(4-2)21(14)28-22/h5-6,11-12H,3-4,7-10,24H2,1-2H3,(H2,25,33)(H,26,27,28)
InChIKeyGWGLYDGXLGQPFE-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.52
Rot. Bonds6

About 7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53303162) has the molecular formula C22H27FN8O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID53303162
Molecular FormulaC22H27FN8O2
Molecular Weight454.51 g/mol
Exact Mass454.22
IUPAC Name7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)c(N)n(CC)c4n3)c(F)c2)CC1
InChIInChI=1S/C22H27FN8O2/c1-3-29-7-9-30(10-8-29)13-5-6-16(15(23)11-13)27-22-26-12-14-18(32)17(20(25)33)19(24)31(4-2)21(14)28-22/h5-6,11-12H,3-4,7-10,24H2,1-2H3,(H2,25,33)(H,26,27,28)
InChIKeyGWGLYDGXLGQPFE-UHFFFAOYSA-N
XLogP1.52
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 53303162) is 7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CCN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)c(N)n(CC)c4n3)c(F)c2)CC1.
What is the InChIKey of 7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GWGLYDGXLGQPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O2/c1-3-29-7-9-30(10-8-29)13-5-6-16(15(23)11-13)27-22-26-12-14-18(32)17(20(25)33)19(24)31(4-2)21(14)28-22/h5-6,11-12H,3-4,7-10,24H2,1-2H3,(H2,25,33)(H,26,27,28).
What are the key properties of 7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53303162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).