N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide

C25H33FN6O2 — CID 70946496

IUPACN-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(C2=CCC=CC=C2)CCN(C(=O)C2(F)CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C25H33FN6O2/c1-19(33)30-25(21-6-4-2-3-5-7-21)10-14-32(15-11-25)22(34)24(26)8-12-31(13-9-24)18-20-16-28-23(27)29-17-20/h2-4,6-7,16-17H,5,8-15,18H2,1H3,(H,30,33)(H2,27,28,29)
InChIKeyXPGVQBJQASZCEA-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.30
Rot. Bonds5

About N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide

N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide (PubChem CID 70946496) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide
PubChem CID70946496
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC NameN-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1(C2=CCC=CC=C2)CCN(C(=O)C2(F)CCN(Cc3cnc(N)nc3)CC2)CC1
InChIInChI=1S/C25H33FN6O2/c1-19(33)30-25(21-6-4-2-3-5-7-21)10-14-32(15-11-25)22(34)24(26)8-12-31(13-9-24)18-20-16-28-23(27)29-17-20/h2-4,6-7,16-17H,5,8-15,18H2,1H3,(H,30,33)(H2,27,28,29)
InChIKeyXPGVQBJQASZCEA-UHFFFAOYSA-N
XLogP2.30
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide?
The IUPAC name of N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide (CID 70946496) is N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide is CC(=O)NC1(C2=CCC=CC=C2)CCN(C(=O)C2(F)CCN(Cc3cnc(N)nc3)CC2)CC1.
What is the InChIKey of N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide?
The InChIKey is XPGVQBJQASZCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-19(33)30-25(21-6-4-2-3-5-7-21)10-14-32(15-11-25)22(34)24(26)8-12-31(13-9-24)18-20-16-28-23(27)29-17-20/h2-4,6-7,16-17H,5,8-15,18H2,1H3,(H,30,33)(H2,27,28,29).
What are the key properties of N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide?
N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide has a molecular weight of 468.58 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidine-4-carbonyl]-4-cyclohepta-1,4,6-trien-1-ylpiperidin-4-yl]acetamide is sourced from PubChem (CID 70946496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).