N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide

C27H27FN6O2 — CID 68914351

IUPACN-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide
SMILESCCC1(Oc2ccccc2)CNCCN1c1nc(NC(C)=O)nc2ccc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C27H27FN6O2/c1-3-27(36-21-7-5-4-6-8-21)17-29-15-16-34(27)25-24-23(32-26(33-25)30-18(2)35)14-13-22(31-24)19-9-11-20(28)12-10-19/h4-14,29H,3,15-17H2,1-2H3,(H,30,32,33,35)
InChIKeyJKSLKWIPEUDIOQ-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.38
Rot. Bonds6

About N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide

N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide (PubChem CID 68914351) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide
PubChem CID68914351
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC NameN-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide
SMILESCCC1(Oc2ccccc2)CNCCN1c1nc(NC(C)=O)nc2ccc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C27H27FN6O2/c1-3-27(36-21-7-5-4-6-8-21)17-29-15-16-34(27)25-24-23(32-26(33-25)30-18(2)35)14-13-22(31-24)19-9-11-20(28)12-10-19/h4-14,29H,3,15-17H2,1-2H3,(H,30,32,33,35)
InChIKeyJKSLKWIPEUDIOQ-UHFFFAOYSA-N
XLogP4.38
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide (CID 68914351) is N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide is CCC1(Oc2ccccc2)CNCCN1c1nc(NC(C)=O)nc2ccc(-c3ccc(F)cc3)nc12.
What is the InChIKey of N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide?
The InChIKey is JKSLKWIPEUDIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-3-27(36-21-7-5-4-6-8-21)17-29-15-16-34(27)25-24-23(32-26(33-25)30-18(2)35)14-13-22(31-24)19-9-11-20(28)12-10-19/h4-14,29H,3,15-17H2,1-2H3,(H,30,32,33,35).
What are the key properties of N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide?
N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide has a molecular weight of 486.55 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethyl-2-phenoxypiperazin-1-yl)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 68914351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).