6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

C23H25F3N6O2 — CID 170692851

IUPAC6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3cc2=O)CC1
InChIInChI=1S/C23H25F3N6O2/c1-13(16-5-4-6-17(21(16)24)22(25)26)27-23-18-12-32(20(34)11-19(18)28-14(2)29-23)31-9-7-30(8-10-31)15(3)33/h4-6,11-13,22H,7-10H2,1-3H3,(H,27,28,29)/t13-/m1/s1
InChIKeyOTWSWXWIFOBWGU-CYBMUJFWSA-N
MW474.49 g/mol
LogP3.15
Rot. Bonds5

About 6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one

6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 170692851) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID170692851
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3cc2=O)CC1
InChIInChI=1S/C23H25F3N6O2/c1-13(16-5-4-6-17(21(16)24)22(25)26)27-23-18-12-32(20(34)11-19(18)28-14(2)29-23)31-9-7-30(8-10-31)15(3)33/h4-6,11-13,22H,7-10H2,1-3H3,(H,27,28,29)/t13-/m1/s1
InChIKeyOTWSWXWIFOBWGU-CYBMUJFWSA-N
XLogP3.15
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

N-[1-(4-isobutylbenzyl)-3-piperidinyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 24791440
7-[(3R,4R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one;2,2,2-trifluoroacetic acid
CID 49797248
7-benzyl-6-imino-2-oxo-N-[(1S)-1-phenylethyl]-12-(trifluoromethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 145965189
US10829487, Example I-19
CID 138750523
US10829487, Example I-36
CID 138750559
US10829487, Example I-97
CID 138750561
US10829487, Example I-32
CID 138750566
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-70
CID 138750577

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 170692851) is 6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is CC(=O)N1CCN(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nc(C)nc3cc2=O)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is OTWSWXWIFOBWGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-13(16-5-4-6-17(21(16)24)22(25)26)27-23-18-12-32(20(34)11-19(18)28-14(2)29-23)31-9-7-30(8-10-31)15(3)33/h4-6,11-13,22H,7-10H2,1-3H3,(H,27,28,29)/t13-/m1/s1.
What are the key properties of 6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one?
6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 474.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170692851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).