9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C22H14F3N7O3 — CID 73438372

IUPAC9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESNc1ncc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C22H14F3N7O3/c23-22(24,25)12-2-1-3-13(6-12)32-18-14(19(34)31(10-33)21(32)35)9-27-16-5-4-15(30-17(16)18)11-7-28-20(26)29-8-11/h1-9,33H,10H2,(H2,26,28,29)
InChIKeyUXDBGTQRMUEWOA-UHFFFAOYSA-N
MW481.39 g/mol
LogP2.10
Rot. Bonds3

About 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438372) has the molecular formula C22H14F3N7O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438372
Molecular FormulaC22H14F3N7O3
Molecular Weight481.39 g/mol
Exact Mass481.11
IUPAC Name9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESNc1ncc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1
InChIInChI=1S/C22H14F3N7O3/c23-22(24,25)12-2-1-3-13(6-12)32-18-14(19(34)31(10-33)21(32)35)9-27-16-5-4-15(30-17(16)18)11-7-28-20(26)29-8-11/h1-9,33H,10H2,(H2,26,28,29)
InChIKeyUXDBGTQRMUEWOA-UHFFFAOYSA-N
XLogP2.10
TPSA141.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Senaparib
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4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902941
[3-(2-Aminopyrimidin-5-yl)quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 135300285
Piperidin-1-yl-(3-pyrimidin-5-ylquinoxalin-6-yl)methanone
CID 135300356
[3-[4-(4-Fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
CID 150168312
3-[[4-amino-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 68035559
US8653087, III-261
CID 68036003
US8653087, III-298
CID 68036049
US8653087, III-321
CID 68036077
US8653087, III-339
CID 68036102
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CID 68036110

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438372) is 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Nc1ncc(-c2ccc3ncc4c(=O)n(CO)c(=O)n(-c5cccc(C(F)(F)F)c5)c4c3n2)cn1.
What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is UXDBGTQRMUEWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N7O3/c23-22(24,25)12-2-1-3-13(6-12)32-18-14(19(34)31(10-33)21(32)35)9-27-16-5-4-15(30-17(16)18)11-7-28-20(26)29-8-11/h1-9,33H,10H2,(H2,26,28,29).
What are the key properties of 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 481.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminopyrimidin-5-yl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).