3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide

C30H30F2N8O3 — CID 59208093

IUPAC3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cn1
InChIInChI=1S/C30H30F2N8O3/c1-17-8-9-18(28(41)36-19-10-11-24(43-4)34-15-19)14-20(17)25-21-16-35-30(42)40(26-22(31)6-5-7-23(26)32)27(21)38-29(37-25)33-12-13-39(2)3/h5-11,14-15H,12-13,16H2,1-4H3,(H,35,42)(H,36,41)(H,33,37,38)
InChIKeyLHOHISNQRIIRFK-UHFFFAOYSA-N
MW588.62 g/mol
LogP4.72
Rot. Bonds9

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide (PubChem CID 59208093) has the molecular formula C30H30F2N8O3 and a molecular weight of 588.62 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide
PubChem CID59208093
Molecular FormulaC30H30F2N8O3
Molecular Weight588.62 g/mol
Exact Mass588.24
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cn1
InChIInChI=1S/C30H30F2N8O3/c1-17-8-9-18(28(41)36-19-10-11-24(43-4)34-15-19)14-20(17)25-21-16-35-30(42)40(26-22(31)6-5-7-23(26)32)27(21)38-29(37-25)33-12-13-39(2)3/h5-11,14-15H,12-13,16H2,1-4H3,(H,35,42)(H,36,41)(H,33,37,38)
InChIKeyLHOHISNQRIIRFK-UHFFFAOYSA-N
XLogP4.72
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide with MolForge

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Related Compounds

Mnk/pim-IN-1
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4-amino-N-(6-methoxypyridin-3-yl)-2,6-dimethylquinazoline-8-carboxamide
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CID 164617145
N-(2-aminophenyl)-4-[[[4-(6-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzamide
CID 20786071
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CID 44194683
(7R)-2-amino-7-[2-(6-methoxy-2-pyridinyl)-4-methylphenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
CID 57450676
1-[4-[3-[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 71548718
[3-[6-[6-Methoxy-5-(trifluoromethyl)pyridin-3-yl]quinazolin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
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US8653087, III-593
CID 46181822
4-[1-[3-[(6-Methoxypyridine-3-carbonyl)amino]phenyl]propylamino]quinazoline-8-carboxamide
CID 46868887
4-[[(1R)-1-[3-[(2-methoxypyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869106
4-[[(1R)-1-[3-[(6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide (CID 59208093) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cn1.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide?
The InChIKey is LHOHISNQRIIRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8O3/c1-17-8-9-18(28(41)36-19-10-11-24(43-4)34-15-19)14-20(17)25-21-16-35-30(42)40(26-22(31)6-5-7-23(26)32)27(21)38-29(37-25)33-12-13-39(2)3/h5-11,14-15H,12-13,16H2,1-4H3,(H,35,42)(H,36,41)(H,33,37,38).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide?
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide has a molecular weight of 588.62 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(6-methoxy-3-pyridinyl)-4-methylbenzamide is sourced from PubChem (CID 59208093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).