9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

C27H22F3N9O — CID 123137124

IUPAC9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
SMILES[C-]#[N+]c1ncc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1
InChIInChI=1S/C27H22F3N9O/c1-31-25-34-12-16(13-35-25)20-4-5-21-23(36-20)24-17(14-33-21)15-37(2)26(40)39(24)18-3-6-22(19(11-18)27(28,29)30)38-9-7-32-8-10-38/h3-6,11-14,32H,7-10,15H2,2H3
InChIKeyUBKQKRVTISYTPE-UHFFFAOYSA-N
MW545.53 g/mol
LogP4.77
Rot. Bonds3

About 9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one

9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 123137124) has the molecular formula C27H22F3N9O and a molecular weight of 545.53 g/mol. Its IUPAC name is 9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.

Molecular Properties

Compound Name9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
PubChem CID123137124
Molecular FormulaC27H22F3N9O
Molecular Weight545.53 g/mol
Exact Mass545.19
IUPAC Name9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
SMILES[C-]#[N+]c1ncc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1
InChIInChI=1S/C27H22F3N9O/c1-31-25-34-12-16(13-35-25)20-4-5-21-23(36-20)24-17(14-33-21)15-37(2)26(40)39(24)18-3-6-22(19(11-18)27(28,29)30)38-9-7-32-8-10-38/h3-6,11-14,32H,7-10,15H2,2H3
InChIKeyUBKQKRVTISYTPE-UHFFFAOYSA-N
XLogP4.77
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 71572352
3-methyl-9-(1-methylpyrazol-4-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 71573047
2-(6-methylsulfonyl-3-pyridinyl)-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 71479386
N-[5-[9-oxo-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-h][1,5]naphthyridin-2-yl]-2-pyridinyl]acetamide
CID 71112973
5-[4-(3-methyl-2-oxo-4H-pyrimido[5,4-c][1,5]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 71572570
5-[1-[4-(2-aminopropan-2-yl)phenyl]-3-methyl-2-oxo-4H-pyrimido[5,4-h][1,5]naphthyridin-9-yl]pyridine-2-carbonitrile
CID 121306629
1-[4-[6-(hydroxymethyl)-3-pyridinyl]-3-(trifluoromethyl)phenyl]-3-methyl-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
CID 71572241
2-(6-methoxy-3-pyridinyl)-10-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 122642333
9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 123619906
but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one
CID 66870065
4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazol-2-one
CID 51036135
3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 154362788

Frequently Asked Questions

What is the IUPAC name of 9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The IUPAC name of 9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 123137124) is 9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.
What is the SMILES notation for 9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The canonical SMILES for 9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is [C-]#[N+]c1ncc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1.
What is the InChIKey of 9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The InChIKey is UBKQKRVTISYTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N9O/c1-31-25-34-12-16(13-35-25)20-4-5-21-23(36-20)24-17(14-33-21)15-37(2)26(40)39(24)18-3-6-22(19(11-18)27(28,29)30)38-9-7-32-8-10-38/h3-6,11-14,32H,7-10,15H2,2H3.
What are the key properties of 9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 545.53 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-isocyanopyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 123137124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).