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

C31H30F3N9O2 — CID 73438056

IUPAC9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCN1CCN(c2ccc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6ccc(N7CCNCC7)c(C(F)(F)F)c6)c5c4n3)cn2)CC1
InChIInChI=1S/C31H30F3N9O2/c1-40-12-14-42(15-13-40)26-7-2-19(17-37-26)23-4-5-24-27(38-23)28-21(18-36-24)29(44)39-30(45)43(28)20-3-6-25(22(16-20)31(32,33)34)41-10-8-35-9-11-41/h2-7,16-18,35H,8-15H2,1H3,(H,39,44,45)
InChIKeyPSZZSRBNNWWOBQ-UHFFFAOYSA-N
MW617.64 g/mol
LogP2.86
Rot. Bonds4

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

9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 73438056) has the molecular formula C31H30F3N9O2 and a molecular weight of 617.64 g/mol. Its IUPAC name is 9-[6-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID73438056
Molecular FormulaC31H30F3N9O2
Molecular Weight617.64 g/mol
Exact Mass617.25
IUPAC Name9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCN1CCN(c2ccc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6ccc(N7CCNCC7)c(C(F)(F)F)c6)c5c4n3)cn2)CC1
InChIInChI=1S/C31H30F3N9O2/c1-40-12-14-42(15-13-40)26-7-2-19(17-37-26)23-4-5-24-27(38-23)28-21(18-36-24)29(44)39-30(45)43(28)20-3-6-25(22(16-20)31(32,33)34)41-10-8-35-9-11-41/h2-7,16-18,35H,8-15H2,1H3,(H,39,44,45)
InChIKeyPSZZSRBNNWWOBQ-UHFFFAOYSA-N
XLogP2.86
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.64
LogP ≤ 52.86
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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Related Compounds

5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinamide
CID 46911175
3-methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)pyrimido[5,4-c]quinoline-2,4(1H,3H)-dione
CID 46191628
4-Amino-6-[1-[6-fluoro-4-(piperazine-1-carbonyl)-3-pyridin-2-ylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 49873242
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]pyridine-3-carboxamide
CID 66836474
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]benzamide
CID 66836490
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-2-pyridin-3-ylacetamide
CID 67128018
[3-[6-(Methylamino)-3-pyridinyl]quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 135300439
3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46174857
4-[[3-[(5-Pyrrolidin-1-ylpyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 46868960
4-(2-Dimethylamino-1-{3-[(2-pyrrolidin-1-yl-pyridine-4-carbonyl)-amino]-phenyl}-ethylamino)-quinazoline-8-carboxylic acid amide
CID 46869451
4-[[2-(Dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869517
4-[[2-(Dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869578

Frequently Asked Questions

What is the IUPAC name of 9-[6-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 73438056) is 9-[6-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CN1CCN(c2ccc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6ccc(N7CCNCC7)c(C(F)(F)F)c6)c5c4n3)cn2)CC1.
What is the InChIKey of 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is PSZZSRBNNWWOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N9O2/c1-40-12-14-42(15-13-40)26-7-2-19(17-37-26)23-4-5-24-27(38-23)28-21(18-36-24)29(44)39-30(45)43(28)20-3-6-25(22(16-20)31(32,33)34)41-10-8-35-9-11-41/h2-7,16-18,35H,8-15H2,1H3,(H,39,44,45).
What are the key properties of 9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-[6-(4-methylpiperazin-1-yl)-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 617.64 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(4-methylpiperazin-1-yl)-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 73438056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).