9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C27H22F3N7O3 — CID 73438006

IUPAC9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccc(CO)nc3)nc12
InChIInChI=1S/C27H22F3N7O3/c28-27(29,30)19-11-17(3-6-22(19)36-9-7-31-8-10-36)37-24-18(25(39)35-26(37)40)13-33-21-5-4-20(34-23(21)24)15-1-2-16(14-38)32-12-15/h1-6,11-13,31,38H,7-10,14H2,(H,35,39,40)
InChIKeyPQROYNWRVSNDEH-UHFFFAOYSA-N
MW549.51 g/mol
LogP2.60
Rot. Bonds4

About 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438006) has the molecular formula C27H22F3N7O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438006
Molecular FormulaC27H22F3N7O3
Molecular Weight549.51 g/mol
Exact Mass549.17
IUPAC Name9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccc(CO)nc3)nc12
InChIInChI=1S/C27H22F3N7O3/c28-27(29,30)19-11-17(3-6-22(19)36-9-7-31-8-10-36)37-24-18(25(39)35-26(37)40)13-33-21-5-4-20(34-23(21)24)15-1-2-16(14-38)32-12-15/h1-6,11-13,31,38H,7-10,14H2,(H,35,39,40)
InChIKeyPQROYNWRVSNDEH-UHFFFAOYSA-N
XLogP2.60
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438006) is 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccc(CO)nc3)nc12.
What is the InChIKey of 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is PQROYNWRVSNDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O3/c28-27(29,30)19-11-17(3-6-22(19)36-9-7-31-8-10-36)37-24-18(25(39)35-26(37)40)13-33-21-5-4-20(34-23(21)24)15-1-2-16(14-38)32-12-15/h1-6,11-13,31,38H,7-10,14H2,(H,35,39,40).
What are the key properties of 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 549.51 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(hydroxymethyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73438006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).