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

C27H23F3N8O2 — CID 73437954

IUPAC9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1c(=O)c2cnc3ccc(-c4ccc(N)nc4)nc3c2n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C27H23F3N8O2/c1-36-25(39)17-14-33-20-5-4-19(15-2-7-22(31)34-13-15)35-23(20)24(17)38(26(36)40)16-3-6-21(18(12-16)27(28,29)30)37-10-8-32-9-11-37/h2-7,12-14,32H,8-11H2,1H3,(H2,31,34)
InChIKeyVSWWBHYLMBBKJH-UHFFFAOYSA-N
MW548.53 g/mol
LogP2.71
Rot. Bonds3

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

9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73437954) has the molecular formula C27H23F3N8O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73437954
Molecular FormulaC27H23F3N8O2
Molecular Weight548.53 g/mol
Exact Mass548.19
IUPAC Name9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCn1c(=O)c2cnc3ccc(-c4ccc(N)nc4)nc3c2n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C27H23F3N8O2/c1-36-25(39)17-14-33-20-5-4-19(15-2-7-22(31)34-13-15)35-23(20)24(17)38(26(36)40)16-3-6-21(18(12-16)27(28,29)30)37-10-8-32-9-11-37/h2-7,12-14,32H,8-11H2,1H3,(H2,31,34)
InChIKeyVSWWBHYLMBBKJH-UHFFFAOYSA-N
XLogP2.71
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73437954) is 9-(6-amino-3-pyridinyl)-3-methyl-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-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is Cn1c(=O)c2cnc3ccc(-c4ccc(N)nc4)nc3c2n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is VSWWBHYLMBBKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O2/c1-36-25(39)17-14-33-20-5-4-19(15-2-7-22(31)34-13-15)35-23(20)24(17)38(26(36)40)16-3-6-21(18(12-16)27(28,29)30)37-10-8-32-9-11-37/h2-7,12-14,32H,8-11H2,1H3,(H2,31,34).
What are the key properties of 9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 548.53 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-amino-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 73437954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).